(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid

C13H15NO4 — CID 167735603

IUPAC(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1cccc(C(C)=O)c1)C(=O)O
InChIInChI=1S/C13H15NO4/c1-8(15)11-5-3-4-10(6-11)7-12(13(17)18)14-9(2)16/h3-6,12H,7H2,1-2H3,(H,14,16)(H,17,18)/t12-/m0/s1
InChIKeyJZCOYVNKCILJPA-LBPRGKRZSA-N
MW249.27 g/mol
LogP1.02
Rot. Bonds5

About (2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid

(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid (PubChem CID 167735603) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid
PubChem CID167735603
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1cccc(C(C)=O)c1)C(=O)O
InChIInChI=1S/C13H15NO4/c1-8(15)11-5-3-4-10(6-11)7-12(13(17)18)14-9(2)16/h3-6,12H,7H2,1-2H3,(H,14,16)(H,17,18)/t12-/m0/s1
InChIKeyJZCOYVNKCILJPA-LBPRGKRZSA-N
XLogP1.02
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 941056
(2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid
CID 67532341
(2R)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
CID 124585346
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate
CID 159179016
methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate
CID 14334484
(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid
CID 119367312
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
2-acetamido-3-(3-hexoxyphenyl)propanoic acid
CID 54846799
(2S)-3-phenyl-2-[[3-(2-phenylethyl)benzoyl]amino]propanoic acid
CID 101236602
3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid
CID 3763107

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid (CID 167735603) is (2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid is CC(=O)N[C@@H](Cc1cccc(C(C)=O)c1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid?
The InChIKey is JZCOYVNKCILJPA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(15)11-5-3-4-10(6-11)7-12(13(17)18)14-9(2)16/h3-6,12H,7H2,1-2H3,(H,14,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid?
(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid is sourced from PubChem (CID 167735603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).