(3S)-3-acetamido-3-hydroxy-3-phenylpropanoic acid

C11H13NO4 — CID 140852798

IUPAC(3S)-3-acetamido-3-hydroxy-3-phenylpropanoic acid
SMILESCC(=O)N[C@](O)(CC(=O)O)c1ccccc1
InChIInChI=1S/C11H13NO4/c1-8(13)12-11(16,7-10(14)15)9-5-3-2-4-6-9/h2-6,16H,7H2,1H3,(H,12,13)(H,14,15)/t11-/m0/s1
InChIKeyAOGRYYZGPHQRIB-NSHDSACASA-N
MW223.23 g/mol
LogP0.44
Rot. Bonds4

About (3S)-3-acetamido-3-hydroxy-3-phenylpropanoic acid

(3S)-3-acetamido-3-hydroxy-3-phenylpropanoic acid (PubChem CID 140852798) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (3S)-3-acetamido-3-hydroxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-3-hydroxy-3-phenylpropanoic acid
PubChem CID140852798
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(3S)-3-acetamido-3-hydroxy-3-phenylpropanoic acid
SMILESCC(=O)N[C@](O)(CC(=O)O)c1ccccc1
InChIInChI=1S/C11H13NO4/c1-8(13)12-11(16,7-10(14)15)9-5-3-2-4-6-9/h2-6,16H,7H2,1H3,(H,12,13)(H,14,15)/t11-/m0/s1
InChIKeyAOGRYYZGPHQRIB-NSHDSACASA-N
XLogP0.44
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(1S)-1-hydroxy-3-methoxy-1-phenylpropyl]-2-(trifluoromethyl)hexanamide
CID 70557815
(2R)-N-[(1S)-1-hydroxy-3-methoxy-1-phenylpropyl]-2-(trifluoromethyl)hexanamide
CID 70558489
3-(2-Methylphenyl)-3-hydroxy-beta-lactam
CID 132281698
(3R)-3-acetamido-3-phenylbutanoic acid
CID 134989619
N-(1-hydroxy-3-methoxy-1-phenylpropyl)-2-(trifluoromethyl)hexanamide
CID 20285973
3-Ethyl-3-[[3-(3-fluorophenyl)-3-hydroxypropanoyl]amino]pentanoic acid
CID 120217551
5-Hydroxy-5-phenylpyrrolidin-2-one
CID 14428227
5-Hydroxy-5-(3-methylphenyl)pyrrolidin-2-one
CID 21551850
3-Acetamido-3-phenylbutanoic acid
CID 53414788
(3S)-3-acetamido-3-phenylpentanoic acid
CID 66920365
(3R)-3-acetamido-3-phenylpentanoic acid
CID 66920412
(3S)-3-acetamido-3-phenylbutanoic acid
CID 66920421

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-hydroxy-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-acetamido-3-hydroxy-3-phenylpropanoic acid (CID 140852798) is (3S)-3-acetamido-3-hydroxy-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-acetamido-3-hydroxy-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-acetamido-3-hydroxy-3-phenylpropanoic acid is CC(=O)N[C@](O)(CC(=O)O)c1ccccc1.
What is the InChIKey of (3S)-3-acetamido-3-hydroxy-3-phenylpropanoic acid?
The InChIKey is AOGRYYZGPHQRIB-NSHDSACASA-N. The full InChI is InChI=1S/C11H13NO4/c1-8(13)12-11(16,7-10(14)15)9-5-3-2-4-6-9/h2-6,16H,7H2,1H3,(H,12,13)(H,14,15)/t11-/m0/s1.
What are the key properties of (3S)-3-acetamido-3-hydroxy-3-phenylpropanoic acid?
(3S)-3-acetamido-3-hydroxy-3-phenylpropanoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-3-hydroxy-3-phenylpropanoic acid is sourced from PubChem (CID 140852798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).