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CAS 114396-70-2 (S)-2-(((Benzyloxy)carbonyl)amino)-3-hydroxy-2-methylpropanoic acid molecular structure lightbox
CAS RN: 114396-70-2

(S)-2-(((Benzyloxy)carbonyl)amino)-3-hydroxy-2-methylpropanoic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260409 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINS905062
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114396-70-2 / (2S)-3-hydroxy-2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid

(S)-2-(((Benzyloxy)carbonyl)amino)-3-hydroxy-2-methylpropanoic acid | L-Serine, 2-methyl-N-[(phenylmethoxy)carbonyl]- | MFCD08063300

Standard CAS: 114396-70-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114396-70-2
Multi CAS
Yes
Molecular Formula
C12H15NO5
Molecular Weight
253.250000
Exact Mass
253.095023
SMILES
C[C@](CO)(C(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C12H15NO5/c1-12(8-14,10(15)16)13-11(17)18-7-9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3,(H,13,17)(H,15,16)/t12-/m0/s1
InChIKey
QPGOJGJGAWHTFS-LBPRGKRZSA-N
Synonyms
(S)-2-(((Benzyloxy)carbonyl)amino)-3-hydroxy-2-methylpropanoic acid L-Serine, 2-methyl-N-[(phenylmethoxy)carbonyl]- MFCD08063300 (2S)-2-{[(benzyloxy)carbonyl]amino}-3-hydroxy-2-methylpropanoic acid (S)-2-(benzyloxycarbonylamino)-3-hydroxy-2-methylpropanoic acid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
62.89
TPSA
95.86

LogP / Solubility

WLOGP
0.75
MLOGP
0.66
XLogP3
0.6
Consensus LogP
0.67
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.73

Drug-likeness / Medicinal Chemistry

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

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