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CAS 1187162-85-1 3-Methyl-N-[(2-methyl-2-propanyl)carbamoyl]-D-valine molecular structure lightbox
CAS RN: 1187162-85-1

3-Methyl-N-[(2-methyl-2-propanyl)carbamoyl]-D-valine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250624 25mg / 100mg Out of stock 15 business days Inquiry
  • Product code: LINM929037
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1187162-85-1 / 2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid

N-[(tert-butylamino)carbonyl]-3-methylvaline | 2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoic acid | 2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid

Standard CAS: 1187162-85-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1187162-85-1
Multi CAS
Yes
Molecular Formula
C11H22N2O3
Molecular Weight
230.300000
Exact Mass
230.163043
SMILES
CC(C)(C)C(C(=O)O)NC(=O)NC(C)(C)C
InChI
InChI=1S/C11H22N2O3/c1-10(2,3)7(8(14)15)12-9(16)13-11(4,5)6/h7H,1-6H3,(H,14,15)(H2,12,13,16)
InChIKey
RAAPXVRHYBAJQU-UHFFFAOYSA-N
Synonyms
N-[(tert-butylamino)carbonyl]-3-methylvaline 2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoic acid 2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid 2-(3-(tert-butyl)ureido)-3,3-dimethylbutanoic acid 3-Methyl-N-[(2-methyl-2-propanyl)carbamoyl]-D-valine

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
3
Molar refractivity
62.3
TPSA
78.43

LogP / Solubility

WLOGP
1.58
MLOGP
1.4
XLogP3
1.7
Consensus LogP
1.56
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3

Drug-likeness / Medicinal Chemistry

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

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