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

C12H16N2O4 — CID 104965238

IUPAC(2S,3R)-2-[(2-anilinoacetyl)amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CNc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8(15)11(12(17)18)14-10(16)7-13-9-5-3-2-4-6-9/h2-6,8,11,13,15H,7H2,1H3,(H,14,16)(H,17,18)/t8-,11+/m1/s1
InChIKeyVMYIJXOEQPJGOU-KCJUWKMLSA-N
MW252.27 g/mol
LogP0.05
Rot. Bonds6

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

(2S,3R)-2-[(2-anilinoacetyl)amino]-3-hydroxybutanoic acid (PubChem CID 104965238) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S,3R)-2-[(2-anilinoacetyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(2-anilinoacetyl)amino]-3-hydroxybutanoic acid
PubChem CID104965238
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2S,3R)-2-[(2-anilinoacetyl)amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CNc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8(15)11(12(17)18)14-10(16)7-13-9-5-3-2-4-6-9/h2-6,8,11,13,15H,7H2,1H3,(H,14,16)(H,17,18)/t8-,11+/m1/s1
InChIKeyVMYIJXOEQPJGOU-KCJUWKMLSA-N
XLogP0.05
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-anilinoacetyl)amino]-3-methylbutanamide
CID 113248506
2-anilino-N-(1-hydroxypropan-2-yl)acetamide
CID 60862778
2-anilino-N-(4-hydroxypentan-2-yl)acetamide
CID 113376266
2-anilino-N-(1-phenylethyl)acetamide
CID 54810260
(2R)-2-[(2-anilinoacetyl)amino]propanamide
CID 173385485
2-[(2-anilinoacetyl)amino]propanamide
CID 22166450
(2S)-2-[(2-anilinoacetyl)amino]-3-hydroxypropanoic acid
CID 61161925
2-anilino-N-(1-methylsulfanylpropan-2-yl)acetamide
CID 115740490
2-[(2-anilinoacetyl)amino]-N-tert-butylpropanamide;hydrochloride
CID 119748180
2-[[2-(2-chlorophenyl)acetyl]amino]-3-hydroxybutanoic acid
CID 43175926
2-anilino-N-(2-methylpropyl)acetamide
CID 28565172
3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43238728

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2-anilinoacetyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(2-anilinoacetyl)amino]-3-hydroxybutanoic acid (CID 104965238) is (2S,3R)-2-[(2-anilinoacetyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(2-anilinoacetyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(2-anilinoacetyl)amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)CNc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(2-anilinoacetyl)amino]-3-hydroxybutanoic acid?
The InChIKey is VMYIJXOEQPJGOU-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(15)11(12(17)18)14-10(16)7-13-9-5-3-2-4-6-9/h2-6,8,11,13,15H,7H2,1H3,(H,14,16)(H,17,18)/t8-,11+/m1/s1.
What are the key properties of (2S,3R)-2-[(2-anilinoacetyl)amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(2-anilinoacetyl)amino]-3-hydroxybutanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.05, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(2-anilinoacetyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104965238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).