CAS RN: 1093192-03-0
(S)-3-methyl-3-nitro-2-((S)-1-phenylethylamino)butanoic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250506 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1093192-03-0
- Purity/Analytical Methods: >99.0%
1093192-03-0 / (2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoic acid
(S)-3-Methyl-3-nitro-2-(((S)-1-phenylethyl)amino)butanoic acid | (S)-3-methyl-3-nitro-2-((S)-1-phenylethylamino)butanoic acid | (2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoic acid
Basic Information
CAS
1093192-03-0
Multi CAS
Yes
Molecular Formula
C13H18N2O4
Molecular Weight
266.290000
Exact Mass
266.126657
SMILES
C[C@@H](C1=CC=CC=C1)N[C@H](C(=O)O)C(C)(C)[N+](=O)[O-]
InChI
InChI=1S/C13H18N2O4/c1-9(10-7-5-4-6-8-10)14-11(12(16)17)13(2,3)15(18)19/h4-9,11,14H,1-3H3,(H,16,17)/t9-,11+/m0/s1
InChIKey
ZHUMAKNXBGYCDQ-GXSJLCMTSA-N
Synonyms
(S)-3-Methyl-3-nitro-2-(((S)-1-phenylethyl)amino)butanoic acid
(S)-3-methyl-3-nitro-2-((S)-1-phenylethylamino)butanoic acid
(2S)-3-methyl-3-nitro-2-[[(1S)-1-phenylethyl]amino]butanoic acid
(2S)-3-METHYL-3-NITRO-2-{[(1S)-1-PHENYLETHYL]AMINO}BUTANOIC ACID
SC5011
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
70.49
TPSA
92.47
LogP / Solubility
WLOGP
1.85
MLOGP
1.63
XLogP3
-0.6
Consensus LogP
0.96
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly 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)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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