(2S)-2-(N-acetyl-3-chloroanilino)propanoic acid

C11H12ClNO3 — CID 150639121

IUPAC(2S)-2-(N-acetyl-3-chloroanilino)propanoic acid
SMILESCC(=O)N(c1cccc(Cl)c1)[C@@H](C)C(=O)O
InChIInChI=1S/C11H12ClNO3/c1-7(11(15)16)13(8(2)14)10-5-3-4-9(12)6-10/h3-7H,1-2H3,(H,15,16)/t7-/m0/s1
InChIKeyIZMZOFUFIGYBIX-ZETCQYMHSA-N
MW241.67 g/mol
LogP2.17
Rot. Bonds3

About (2S)-2-(N-acetyl-3-chloroanilino)propanoic acid

(2S)-2-(N-acetyl-3-chloroanilino)propanoic acid (PubChem CID 150639121) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is (2S)-2-(N-acetyl-3-chloroanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(N-acetyl-3-chloroanilino)propanoic acid
PubChem CID150639121
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name(2S)-2-(N-acetyl-3-chloroanilino)propanoic acid
SMILESCC(=O)N(c1cccc(Cl)c1)[C@@H](C)C(=O)O
InChIInChI=1S/C11H12ClNO3/c1-7(11(15)16)13(8(2)14)10-5-3-4-9(12)6-10/h3-7H,1-2H3,(H,15,16)/t7-/m0/s1
InChIKeyIZMZOFUFIGYBIX-ZETCQYMHSA-N
XLogP2.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-acetyl-3-chloroanilino)propanoic acid?
The IUPAC name of (2S)-2-(N-acetyl-3-chloroanilino)propanoic acid (CID 150639121) is (2S)-2-(N-acetyl-3-chloroanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(N-acetyl-3-chloroanilino)propanoic acid?
The canonical SMILES for (2S)-2-(N-acetyl-3-chloroanilino)propanoic acid is CC(=O)N(c1cccc(Cl)c1)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(N-acetyl-3-chloroanilino)propanoic acid?
The InChIKey is IZMZOFUFIGYBIX-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-7(11(15)16)13(8(2)14)10-5-3-4-9(12)6-10/h3-7H,1-2H3,(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-(N-acetyl-3-chloroanilino)propanoic acid?
(2S)-2-(N-acetyl-3-chloroanilino)propanoic acid has a molecular weight of 241.67 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-acetyl-3-chloroanilino)propanoic acid is sourced from PubChem (CID 150639121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).