sodium (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate

C13H17N2NaO3 — CID 126797103

IUPACsodium (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccc(N)cc1)C(=O)[O-].[Na+]
InChIInChI=1S/C13H18N2O3.Na/c1-8(2)12(13(17)18)15-11(16)7-9-3-5-10(14)6-4-9;/h3-6,8,12H,7,14H2,1-2H3,(H,15,16)(H,17,18);/q;+1/p-1/t12-;/m0./s1
InChIKeyNXPSJRPKRWNBAH-YDALLXLXSA-M
MW272.28 g/mol
LogP-3.29
Rot. Bonds5

About sodium (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate

sodium (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate (PubChem CID 126797103) has the molecular formula C13H17N2NaO3 and a molecular weight of 272.28 g/mol. Its IUPAC name is sodium (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namesodium (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
PubChem CID126797103
Molecular FormulaC13H17N2NaO3
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Namesodium (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccc(N)cc1)C(=O)[O-].[Na+]
InChIInChI=1S/C13H18N2O3.Na/c1-8(2)12(13(17)18)15-11(16)7-9-3-5-10(14)6-4-9;/h3-6,8,12H,7,14H2,1-2H3,(H,15,16)(H,17,18);/q;+1/p-1/t12-;/m0./s1
InChIKeyNXPSJRPKRWNBAH-YDALLXLXSA-M
XLogP-3.29
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 5-3.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 43452000
sodium 2-[[2-(4-aminophenyl)acetyl]amino]-3-hydroxy-3-phenylpropanoate
CID 44725843
2-(4-aminophenyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79248650
2-(4-aminophenyl)-N-but-3-en-2-ylacetamide
CID 115739603
2-[[2-(4-aminophenyl)acetyl]amino]-3,3-dimethylbutanamide
CID 119778141
2-(4-aminophenyl)-N-(3-methylpentan-2-yl)acetamide
CID 54950191
2-(4-aminophenyl)-N-(5,5-dimethylhexan-2-yl)acetamide
CID 119796536
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid
CID 28934153
2-(4-aminophenyl)-N-(2,3-dimethylbutyl)acetamide
CID 64569589
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate
CID 16625987
2-(4-aminophenyl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 60927303
2-(4-aminophenyl)-N-(6-methylheptan-2-yl)acetamide;hydrochloride
CID 119673337

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate?
The IUPAC name of sodium (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate (CID 126797103) is sodium (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for sodium (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for sodium (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)Cc1ccc(N)cc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate?
The InChIKey is NXPSJRPKRWNBAH-YDALLXLXSA-M. The full InChI is InChI=1S/C13H18N2O3.Na/c1-8(2)12(13(17)18)15-11(16)7-9-3-5-10(14)6-4-9;/h3-6,8,12H,7,14H2,1-2H3,(H,15,16)(H,17,18);/q;+1/p-1/t12-;/m0./s1.
What are the key properties of sodium (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate?
sodium (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate has a molecular weight of 272.28 g/mol, XLogP of -3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 126797103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).