(2S)-2-[(3-amino-2-methylbenzoyl)amino]-4-hydroxybutanoic acid

C12H16N2O4 — CID 107824809

IUPAC(2S)-2-[(3-amino-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
SMILESCc1c(N)cccc1C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-7-8(3-2-4-9(7)13)11(16)14-10(5-6-15)12(17)18/h2-4,10,15H,5-6,13H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyGJLCCGJZJKURQU-JTQLQIEISA-N
MW252.27 g/mol
LogP0.14
Rot. Bonds5

About (2S)-2-[(3-amino-2-methylbenzoyl)amino]-4-hydroxybutanoic acid

(2S)-2-[(3-amino-2-methylbenzoyl)amino]-4-hydroxybutanoic acid (PubChem CID 107824809) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-2-[(3-amino-2-methylbenzoyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-amino-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
PubChem CID107824809
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2S)-2-[(3-amino-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
SMILESCc1c(N)cccc1C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-7-8(3-2-4-9(7)13)11(16)14-10(5-6-15)12(17)18/h2-4,10,15H,5-6,13H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyGJLCCGJZJKURQU-JTQLQIEISA-N
XLogP0.14
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107823072
3-amino-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide
CID 106152007
3-amino-N-(4-hydroxy-2-methylbutyl)-2-methylbenzamide
CID 66091959
(2R)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
CID 107823547
(2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
CID 114004889
(2R)-2-[(3-amino-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103927250
2-[(2-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242891
(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
CID 82827108
3-amino-2-methyl-N-(4-methylpentan-2-yl)benzamide
CID 43371726
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004822
2-[(3-hydroxy-2-methylbenzoyl)amino]hexanoic acid
CID 82826318
2-[(2-amino-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61244237

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-2-methylbenzoyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(3-amino-2-methylbenzoyl)amino]-4-hydroxybutanoic acid (CID 107824809) is (2S)-2-[(3-amino-2-methylbenzoyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(3-amino-2-methylbenzoyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(3-amino-2-methylbenzoyl)amino]-4-hydroxybutanoic acid is Cc1c(N)cccc1C(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[(3-amino-2-methylbenzoyl)amino]-4-hydroxybutanoic acid?
The InChIKey is GJLCCGJZJKURQU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7-8(3-2-4-9(7)13)11(16)14-10(5-6-15)12(17)18/h2-4,10,15H,5-6,13H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[(3-amino-2-methylbenzoyl)amino]-4-hydroxybutanoic acid?
(2S)-2-[(3-amino-2-methylbenzoyl)amino]-4-hydroxybutanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.14, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-amino-2-methylbenzoyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107824809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).