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CAS 1051934-98-5 Boc-Phe(3,5-Cl)-OH molecular structure lightbox
CAS RN: 1051934-98-5

Boc-Phe(3,5-Cl)-OH

  • Product code: SSC-006920
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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 1051934-98-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

1051934-98-5 / (2S)-3-(3,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3,5-dichloro-n-boc-dl-phenylalanine | MFCD28389355 | 2-{[(tert-butoxy)carbonyl]amino}-3-(3,5-dichlorophenyl)propanoic acid

Standard CAS: 1051934-98-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1051934-98-5
Multi CAS
Yes
Molecular Formula
C14H17Cl2NO4
Molecular Weight
334.200000
Exact Mass
333.053463
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC(=CC(=C1)Cl)Cl)C(=O)O
InChI
InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-9(15)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
InChIKey
VKAOZRGFKAVEKA-NSHDSACASA-N
Synonyms
3,5-dichloro-n-boc-dl-phenylalanine MFCD28389355 2-{[(tert-butoxy)carbonyl]amino}-3-(3,5-dichlorophenyl)propanoic acid SCHEMBL25185813 AKOS013459614

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
80.96
TPSA
75.63

LogP / Solubility

WLOGP
3.51
MLOGP
3.11
XLogP3
3.8
Consensus LogP
3.47
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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