(2S)-2-acetamido-3-oxo-3-phenylpropanoic acid

C11H11NO4 — CID 70562426

IUPAC(2S)-2-acetamido-3-oxo-3-phenylpropanoic acid
SMILESCC(=O)N[C@H](C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C11H11NO4/c1-7(13)12-9(11(15)16)10(14)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13)(H,15,16)/t9-/m0/s1
InChIKeyPWWCUNNQNMGDLC-VIFPVBQESA-N
MW221.21 g/mol
LogP0.46
Rot. Bonds4

About (2S)-2-acetamido-3-oxo-3-phenylpropanoic acid

(2S)-2-acetamido-3-oxo-3-phenylpropanoic acid (PubChem CID 70562426) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (2S)-2-acetamido-3-oxo-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-oxo-3-phenylpropanoic acid
PubChem CID70562426
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(2S)-2-acetamido-3-oxo-3-phenylpropanoic acid
SMILESCC(=O)N[C@H](C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C11H11NO4/c1-7(13)12-9(11(15)16)10(14)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13)(H,15,16)/t9-/m0/s1
InChIKeyPWWCUNNQNMGDLC-VIFPVBQESA-N
XLogP0.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-chloro-2-oxo-2-phenylethyl]acetamide
CID 93494428
N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]acetamide
CID 11221694
N-(1-dimethoxyphosphoryl-2-oxo-2-phenylethyl)acetamide
CID 102237286
N-(1-benzylsulfanyl-2-oxo-2-phenylethyl)acetamide
CID 71832889
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
N-[3-(dibenzylamino)-1-oxo-1-phenylpropan-2-yl]acetamide
CID 90765591
3-acetamido-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobutanoic acid
CID 12945659
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
N-hydroxy-2-methyl-3-oxo-3-phenylpropanamide
CID 3725961
2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid
CID 175602127
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-oxo-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-acetamido-3-oxo-3-phenylpropanoic acid (CID 70562426) is (2S)-2-acetamido-3-oxo-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-oxo-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-oxo-3-phenylpropanoic acid is CC(=O)N[C@H](C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of (2S)-2-acetamido-3-oxo-3-phenylpropanoic acid?
The InChIKey is PWWCUNNQNMGDLC-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11NO4/c1-7(13)12-9(11(15)16)10(14)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-oxo-3-phenylpropanoic acid?
(2S)-2-acetamido-3-oxo-3-phenylpropanoic acid has a molecular weight of 221.21 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-oxo-3-phenylpropanoic acid is sourced from PubChem (CID 70562426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).