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CAS 1621085-33-3 Propan-2-amine (S)-2-(((benzyloxy)carbonyl)amino)-3,3-dimethylbutanoate molecular structure lightbox
CAS RN: 1621085-33-3

Propan-2-amine (S)-2-(((benzyloxy)carbonyl)amino)-3,3-dimethylbutanoate

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Batchno.20260627 1g / 5g / 10g Out of stock 5-7 business days Inquiry
  • Product code: LINP899646
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1621085-33-3 / (2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoic acid;propan-2-amine

Standard CAS: 1621085-33-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1621085-33-3
Multi CAS
No
Molecular Formula
C17H28N2O4
Molecular Weight
324.400000
Exact Mass
324.204907
SMILES
CC(C)N.CC(C)(C)[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C14H19NO4.C3H9N/c1-14(2,3)11(12(16)17)15-13(18)19-9-10-7-5-4-6-8-10;1-3(2)4/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);3H,4H2,1-2H3/t11-;/m1./s1
InChIKey
DSPXYSGFRRGQSJ-RFVHGSKJSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
89.96
TPSA
101.65

LogP / Solubility

WLOGP
2.77
MLOGP
2.45
XLogP3
2.77
Consensus LogP
2.66
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
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)
-2.74

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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