![CAS 1159138-98-3 Pentanoic acid, 4,4-diMethyl-3-[[(phenylMethoxy)carbonyl]aMino]-, (3S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1159138-98-3.gif)
CAS RN: 1159138-98-3
Pentanoic acid, 4,4-diMethyl-3-[[(phenylMethoxy)carbonyl]aMino]-, (3S)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250705 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1159138-98-3
- Purity/Analytical Methods: >99.0%
1159138-98-3 / (3S)-4,4-dimethyl-3-(phenylmethoxycarbonylamino)pentanoic acid
3-(Benzyloxycarbonylamino)-4,4-dimethylpentanoic acid | 3-{[(benzyloxy)carbonyl]amino}-4,4-dimethylpentanoic acid | 4,4-dimethyl-3-(phenylmethoxycarbonylamino)pentanoic acid
Basic Information
CAS
1159138-98-3
Multi CAS
Yes
Molecular Formula
C15H21NO4
Molecular Weight
279.330000
Exact Mass
279.147058
SMILES
CC(C)(C)[C@H](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)/t12-/m0/s1
InChIKey
PAENHBDXAWYRRZ-LBPRGKRZSA-N
Synonyms
3-(Benzyloxycarbonylamino)-4,4-dimethylpentanoic acid
3-{[(benzyloxy)carbonyl]amino}-4,4-dimethylpentanoic acid
4,4-dimethyl-3-(phenylmethoxycarbonylamino)pentanoic acid
3-([(BENZYLOXY)CARBONYL]AMINO)-4,4-DIMETHYLPENTANOIC ACID
SCHEMBL6963239
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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