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CAS 200642-84-8 3-benzyloxycarbonylamino-4,4-dimethylpentanoic acid molecular structure lightbox
CAS RN: 200642-84-8

3-benzyloxycarbonylamino-4,4-dimethylpentanoic acid

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1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250304 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINB927009
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200642-84-8 / 4,4-dimethyl-3-(phenylmethoxycarbonylamino)pentanoic acid

Standard CAS: 200642-84-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
200642-84-8
Multi CAS
No
Molecular Formula
C15H21NO4
Molecular Weight
279.330000
Exact Mass
279.147058
SMILES
CC(C)(C)C(CC(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C15H21NO4/c1-15(2,3)12(9-13(17)18)16-14(19)20-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
PAENHBDXAWYRRZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.26
TPSA
75.63

LogP / Solubility

WLOGP
2.8
MLOGP
2.48
XLogP3
2.7
Consensus LogP
2.66
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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