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

C12H16N2O4 — CID 104965391

IUPAC(2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
SMILESCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1N
InChIInChI=1S/C12H16N2O4/c1-6-3-4-8(5-9(6)13)11(16)14-10(7(2)15)12(17)18/h3-5,7,10,15H,13H2,1-2H3,(H,14,16)(H,17,18)/t7-,10+/m1/s1
InChIKeyGFKAALGSANDKRO-XCBNKYQSSA-N
MW252.27 g/mol
LogP0.14
Rot. Bonds4

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

(2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid (PubChem CID 104965391) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
PubChem CID104965391
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
SMILESCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1N
InChIInChI=1S/C12H16N2O4/c1-6-3-4-8(5-9(6)13)11(16)14-10(7(2)15)12(17)18/h3-5,7,10,15H,13H2,1-2H3,(H,14,16)(H,17,18)/t7-,10+/m1/s1
InChIKeyGFKAALGSANDKRO-XCBNKYQSSA-N
XLogP0.14
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
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

3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide
CID 113266675
2-[(4-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 23364988
methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate
CID 61142860
(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 40571808
2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid
CID 110496619
3-amino-N-butan-2-yl-4-methylbenzamide
CID 16771437
3-amino-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzamide
CID 93081126
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568
(2R)-2-[(4-amino-3-methylbenzoyl)amino]propanoic acid
CID 78972566
3-hydroxy-2-(naphthalene-2-carbonylamino)butanoic acid
CID 16777702
(2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 104964409
3-amino-N-(1-cyclopropylethyl)-4-methylbenzamide
CID 43533090

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid (CID 104965391) is (2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid is Cc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1N.
What is the InChIKey of (2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid?
The InChIKey is GFKAALGSANDKRO-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-6-3-4-8(5-9(6)13)11(16)14-10(7(2)15)12(17)18/h3-5,7,10,15H,13H2,1-2H3,(H,14,16)(H,17,18)/t7-,10+/m1/s1.
What are the key properties of (2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.14, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104965391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).