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CAS 1212874-79-7 Boc-2,6-Dimethy-D-Phenylalanine molecular structure lightbox
CAS RN: 1212874-79-7

Boc-2,6-Dimethy-D-Phenylalanine

  • Product code: SSC-023108
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1212874-79-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

1212874-79-7 / (2R)-3-(2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(R)-2-((tert-Butoxycarbonyl)amino)-3-(2,6-dimethylphenyl)propanoic acid | (2R)-2-[(tert-butoxy)carbonylamino]-3-(2,6-dimethylphenyl)propanoic acid | Boc-2,6-Dimethyl-D-Phenylalanine

Standard CAS: 1212874-79-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1212874-79-7
Multi CAS
No
Molecular Formula
C16H23NO4
Molecular Weight
293.360000
Exact Mass
293.162708
SMILES
CC1=C(C(=CC=C1)C)C[C@H](C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C16H23NO4/c1-10-7-6-8-11(2)12(10)9-13(14(18)19)17-15(20)21-16(3,4)5/h6-8,13H,9H2,1-5H3,(H,17,20)(H,18,19)/t13-/m1/s1
InChIKey
KJGYCJMJZYLARL-CYBMUJFWSA-N
Synonyms
(R)-2-((tert-Butoxycarbonyl)amino)-3-(2,6-dimethylphenyl)propanoic acid (2R)-2-[(tert-butoxy)carbonylamino]-3-(2,6-dimethylphenyl)propanoic acid Boc-2,6-Dimethyl-D-Phenylalanine MFCD01861310 AS-89377

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
80.41
TPSA
75.63

LogP / Solubility

WLOGP
2.82
MLOGP
2.5
XLogP3
3.2
Consensus LogP
2.84
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
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)
-2.5

Drug-likeness / Medicinal Chemistry

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

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