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CAS 131980-30-8 BOC-L-3-CYANOPHENYLALANINE molecular structure lightbox
CAS RN: 131980-30-8

BOC-L-3-CYANOPHENYLALANINE

  • Product code: SSC-039035
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 5g, 10g, 0.25g, 1g, 25g, 100g
  • Available purity: >97%
  • Inventory rows with stock: 12
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 131980-30-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g -- 5 In Stock Hong Kong Inquiry
5g >97% 5 In Stock Hong Kong Inquiry
10g -- 5 In Stock Shanghai Inquiry
10g >97% 5 In Stock Hong Kong Inquiry
0.25g -- 3 In Stock Hong Kong Inquiry
0.25g >97% 3 In Stock Shanghai Inquiry
1g -- 3 In Stock Hong Kong Inquiry
1g >97% 3 In Stock Beijing Inquiry
25g -- 3 In Stock Shenzhen Inquiry
25g >97% 3 In Stock Shanghai Inquiry
100g >97% 3 In Stock Hong Kong Inquiry
100g -- 2 In Stock Beijing Inquiry

131980-30-8 / (2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 131980-30-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
131980-30-8
Multi CAS
No
Molecular Formula
C15H18N2O4
Molecular Weight
290.310000
Exact Mass
290.126657
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC(=CC=C1)C#N)C(=O)O
InChI
InChI=1S/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-5-4-6-11(7-10)9-16/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKey
FDQDHMZKOPOWFE-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
75.65
TPSA
99.42

LogP / Solubility

WLOGP
2.08
MLOGP
1.84
XLogP3
2.2
Consensus LogP
2.04
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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