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CAS 190190-47-7 BOC-(S)-3-AMINO-4-(2-THIENYL)-BUTYRIC ACID molecular structure lightbox
CAS RN: 190190-47-7

BOC-(S)-3-AMINO-4-(2-THIENYL)-BUTYRIC ACID

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Batchno.20251020 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS190190-47-7
  • Purity/Analytical Methods: >99.0%
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190190-47-7 / (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid

Standard CAS: 190190-47-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
190190-47-7
Multi CAS
No
Molecular Formula
C13H19NO4S
Molecular Weight
285.360000
Exact Mass
285.103479
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC=CS1)CC(=O)O
InChI
InChI=1S/C13H19NO4S/c1-13(2,3)18-12(17)14-9(8-11(15)16)7-10-5-4-6-19-10/h4-6,9H,7-8H2,1-3H3,(H,14,17)(H,15,16)/t9-/m1/s1
InChIKey
USQYZXFFROGLRS-SECBINFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.54
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
73.43
TPSA
75.63

LogP / Solubility

WLOGP
2.66
MLOGP
2.35
XLogP3
2.2
Consensus LogP
2.4
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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