(3S)-3-amino-3-benzyl-4-oxobutanoic acid

C11H13NO3 — CID 57049268

IUPAC(3S)-3-amino-3-benzyl-4-oxobutanoic acid
SMILESN[C@](C=O)(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C11H13NO3/c12-11(8-13,7-10(14)15)6-9-4-2-1-3-5-9/h1-5,8H,6-7,12H2,(H,14,15)/t11-/m0/s1
InChIKeyRCKMAHMYHICPOW-NSHDSACASA-N
MW207.23 g/mol
LogP0.60
Rot. Bonds5

About (3S)-3-amino-3-benzyl-4-oxobutanoic acid

(3S)-3-amino-3-benzyl-4-oxobutanoic acid (PubChem CID 57049268) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (3S)-3-amino-3-benzyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-benzyl-4-oxobutanoic acid
PubChem CID57049268
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(3S)-3-amino-3-benzyl-4-oxobutanoic acid
SMILESN[C@](C=O)(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C11H13NO3/c12-11(8-13,7-10(14)15)6-9-4-2-1-3-5-9/h1-5,8H,6-7,12H2,(H,14,15)/t11-/m0/s1
InChIKeyRCKMAHMYHICPOW-NSHDSACASA-N
XLogP0.60
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-benzylbut-3-enoic acid
CID 10976314
(2-methyl-1-oxo-3-phenylpropan-2-yl)carbamic acid
CID 87612069
(2R)-2-amino-2-fluoro-3-phenylpropanoic acid
CID 54456970
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
(2R)-2-amino-2-chloro-3-phenylpropanoic acid
CID 21116120
N-[(2R)-2-methyl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 54371011
(2S)-2-amino-2-(dimethylamino)-3-phenylpropanoic acid
CID 118963176
(2R)-2-amino-2-(aminomethyl)-3-phenylpropanoic acid
CID 91046027
(2R)-2,3-diamino-2-benzyl-3-oxopropanoic acid
CID 62705603
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739
3-benzyl-3,4-bis(sulfanyl)-4-sulfanylidenebutanoic acid
CID 87674989
acetic acid;2-methyl-2,3-diphenylpropanal
CID 174946322

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-benzyl-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-3-benzyl-4-oxobutanoic acid (CID 57049268) is (3S)-3-amino-3-benzyl-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-3-benzyl-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-3-benzyl-4-oxobutanoic acid is N[C@](C=O)(CC(=O)O)Cc1ccccc1.
What is the InChIKey of (3S)-3-amino-3-benzyl-4-oxobutanoic acid?
The InChIKey is RCKMAHMYHICPOW-NSHDSACASA-N. The full InChI is InChI=1S/C11H13NO3/c12-11(8-13,7-10(14)15)6-9-4-2-1-3-5-9/h1-5,8H,6-7,12H2,(H,14,15)/t11-/m0/s1.
What are the key properties of (3S)-3-amino-3-benzyl-4-oxobutanoic acid?
(3S)-3-amino-3-benzyl-4-oxobutanoic acid has a molecular weight of 207.23 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-benzyl-4-oxobutanoic acid is sourced from PubChem (CID 57049268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).