(2S)-2-(3-acetylanilino)propanoic acid

C11H13NO3 — CID 121364926

IUPAC(2S)-2-(3-acetylanilino)propanoic acid
SMILESCC(=O)c1cccc(N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C11H13NO3/c1-7(11(14)15)12-10-5-3-4-9(6-10)8(2)13/h3-7,12H,1-2H3,(H,14,15)/t7-/m0/s1
InChIKeyBUDULIZNRAGEMH-ZETCQYMHSA-N
MW207.23 g/mol
LogP1.77
Rot. Bonds4

About (2S)-2-(3-acetylanilino)propanoic acid

(2S)-2-(3-acetylanilino)propanoic acid (PubChem CID 121364926) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (2S)-2-(3-acetylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-acetylanilino)propanoic acid
PubChem CID121364926
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(2S)-2-(3-acetylanilino)propanoic acid
SMILESCC(=O)c1cccc(N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C11H13NO3/c1-7(11(14)15)12-10-5-3-4-9(6-10)8(2)13/h3-7,12H,1-2H3,(H,14,15)/t7-/m0/s1
InChIKeyBUDULIZNRAGEMH-ZETCQYMHSA-N
XLogP1.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-benzoylanilino)propanoic acid;hydrate
CID 23341865
(2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194431
(2S)-2-(3-methylanilino)propanoic acid
CID 7148356
2-(3-ethoxycarbonylanilino)propanoic acid
CID 66172089
2-[3-(diethylcarbamoyl)anilino]propanoic acid
CID 66174088
2-(3-aminoanilino)propanoic acid
CID 23338715
4-[2-(3-acetylanilino)propanoylamino]benzamide
CID 46667199
2-anilinopropanoic acid;hydrochloride
CID 19096756
2-[3-(aminomethyl)anilino]propanoic acid
CID 174745837
(2S)-2-(3-acetylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 35996003
methyl 2-(3-carbamoylanilino)propanoate
CID 66174696
(2S)-2-[(3-acetylphenyl)carbamoylamino]-N-phenylpropanamide
CID 95325032

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-acetylanilino)propanoic acid?
The IUPAC name of (2S)-2-(3-acetylanilino)propanoic acid (CID 121364926) is (2S)-2-(3-acetylanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(3-acetylanilino)propanoic acid?
The canonical SMILES for (2S)-2-(3-acetylanilino)propanoic acid is CC(=O)c1cccc(N[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-(3-acetylanilino)propanoic acid?
The InChIKey is BUDULIZNRAGEMH-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13NO3/c1-7(11(14)15)12-10-5-3-4-9(6-10)8(2)13/h3-7,12H,1-2H3,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-(3-acetylanilino)propanoic acid?
(2S)-2-(3-acetylanilino)propanoic acid has a molecular weight of 207.23 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-acetylanilino)propanoic acid is sourced from PubChem (CID 121364926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).