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CAS 204856-73-5 Boc-4-acetyl-L-phenylalanine molecular structure lightbox
CAS RN: 204856-73-5

Boc-4-acetyl-L-phenylalanine

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Batchno.20251212 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS204856-73-5
  • Purity/Analytical Methods: >99.0%
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204856-73-5 / (2S)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 204856-73-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
204856-73-5
Multi CAS
No
Molecular Formula
C16H21NO5
Molecular Weight
307.340000
Exact Mass
307.141973
SMILES
CC(=O)C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C16H21NO5/c1-10(18)12-7-5-11(6-8-12)9-13(14(19)20)17-15(21)22-16(2,3)4/h5-8,13H,9H2,1-4H3,(H,17,21)(H,19,20)/t13-/m0/s1
InChIKey
YVBRFBNRDRVUAF-ZDUSSCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
80.94
TPSA
92.7

LogP / Solubility

WLOGP
2.41
MLOGP
2.13
XLogP3
1.5
Consensus LogP
2.01
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly 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)
-2.88

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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