(3S)-3-[3-(2-chlorophenyl)propanoylamino]-3-cyclopropylpropanoic acid

C15H18ClNO3 — CID 97234187

IUPAC(3S)-3-[3-(2-chlorophenyl)propanoylamino]-3-cyclopropylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)CCc1ccccc1Cl)C1CC1
InChIInChI=1S/C15H18ClNO3/c16-12-4-2-1-3-10(12)7-8-14(18)17-13(9-15(19)20)11-5-6-11/h1-4,11,13H,5-9H2,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyIWKDSNRAQFHTNH-ZDUSSCGKSA-N
MW295.77 g/mol
LogP2.64
Rot. Bonds7

About (3S)-3-[3-(2-chlorophenyl)propanoylamino]-3-cyclopropylpropanoic acid

(3S)-3-[3-(2-chlorophenyl)propanoylamino]-3-cyclopropylpropanoic acid (PubChem CID 97234187) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is (3S)-3-[3-(2-chlorophenyl)propanoylamino]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(2-chlorophenyl)propanoylamino]-3-cyclopropylpropanoic acid
PubChem CID97234187
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name(3S)-3-[3-(2-chlorophenyl)propanoylamino]-3-cyclopropylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)CCc1ccccc1Cl)C1CC1
InChIInChI=1S/C15H18ClNO3/c16-12-4-2-1-3-10(12)7-8-14(18)17-13(9-15(19)20)11-5-6-11/h1-4,11,13H,5-9H2,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyIWKDSNRAQFHTNH-ZDUSSCGKSA-N
XLogP2.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(2-chlorophenyl)propanoylamino]-3-cyclopropylpropanoic acid?
The IUPAC name of (3S)-3-[3-(2-chlorophenyl)propanoylamino]-3-cyclopropylpropanoic acid (CID 97234187) is (3S)-3-[3-(2-chlorophenyl)propanoylamino]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (3S)-3-[3-(2-chlorophenyl)propanoylamino]-3-cyclopropylpropanoic acid?
The canonical SMILES for (3S)-3-[3-(2-chlorophenyl)propanoylamino]-3-cyclopropylpropanoic acid is O=C(O)C[C@H](NC(=O)CCc1ccccc1Cl)C1CC1.
What is the InChIKey of (3S)-3-[3-(2-chlorophenyl)propanoylamino]-3-cyclopropylpropanoic acid?
The InChIKey is IWKDSNRAQFHTNH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18ClNO3/c16-12-4-2-1-3-10(12)7-8-14(18)17-13(9-15(19)20)11-5-6-11/h1-4,11,13H,5-9H2,(H,17,18)(H,19,20)/t13-/m0/s1.
What are the key properties of (3S)-3-[3-(2-chlorophenyl)propanoylamino]-3-cyclopropylpropanoic acid?
(3S)-3-[3-(2-chlorophenyl)propanoylamino]-3-cyclopropylpropanoic acid has a molecular weight of 295.77 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(2-chlorophenyl)propanoylamino]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 97234187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).