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CAS 116661-86-0 N-BOC-(2R,3R)-2-HYDROXY-3-AMINO-4-PHENYLBUTANOIC ACID molecular structure lightbox
CAS RN: 116661-86-0

N-BOC-(2R,3R)-2-HYDROXY-3-AMINO-4-PHENYLBUTANOIC ACID

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Batchno.20250926 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS116661-86-0
  • Purity/Analytical Methods: >99.0%
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116661-86-0 / (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid

N-Boc-(2S,3S)-3-amino-2-hydroxy-4-phenyl-butyric acid | N-BOC-(2R,3R)-2-HYDROXY-3-AMINO-4-PHENYLBUTANOIC ACID | MFCD00829437

Standard CAS: 116661-86-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116661-86-0
Multi CAS
Yes
Molecular Formula
C15H21NO5
Molecular Weight
295.330000
Exact Mass
295.141973
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)O)O
InChI
InChI=1S/C15H21NO5/c1-15(2,3)21-14(20)16-11(12(17)13(18)19)9-10-7-5-4-6-8-10/h4-8,11-12,17H,9H2,1-3H3,(H,16,20)(H,18,19)/t11-,12-/m0/s1
InChIKey
BHTRKISIDQZUQX-RYUDHWBXSA-N
Synonyms
N-Boc-(2S,3S)-3-amino-2-hydroxy-4-phenyl-butyric acid N-BOC-(2R,3R)-2-HYDROXY-3-AMINO-4-PHENYLBUTANOIC ACID MFCD00829437 Boc-(2S,3S)-AHPA (2S,3S)-3-((tert-Butoxycarbonyl)amino)-2-hydroxy-4-phenylbutanoic acid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
76.95
TPSA
95.86

LogP / Solubility

WLOGP
1.57
MLOGP
1.39
XLogP3
1.9
Consensus LogP
1.62
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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)
-3.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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