2-[[3-(3-chlorophenyl)-2-methylbenzoyl]amino]propanoic acid

C17H16ClNO3 — CID 139724481

IUPAC2-[[3-(3-chlorophenyl)-2-methylbenzoyl]amino]propanoic acid
SMILESCc1c(C(=O)NC(C)C(=O)O)cccc1-c1cccc(Cl)c1
InChIInChI=1S/C17H16ClNO3/c1-10-14(12-5-3-6-13(18)9-12)7-4-8-15(10)16(20)19-11(2)17(21)22/h3-9,11H,1-2H3,(H,19,20)(H,21,22)
InChIKeyJAJUHUMUTXVNIF-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.52
Rot. Bonds4

About 2-[[3-(3-chlorophenyl)-2-methylbenzoyl]amino]propanoic acid

2-[[3-(3-chlorophenyl)-2-methylbenzoyl]amino]propanoic acid (PubChem CID 139724481) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is 2-[[3-(3-chlorophenyl)-2-methylbenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(3-chlorophenyl)-2-methylbenzoyl]amino]propanoic acid
PubChem CID139724481
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name2-[[3-(3-chlorophenyl)-2-methylbenzoyl]amino]propanoic acid
SMILESCc1c(C(=O)NC(C)C(=O)O)cccc1-c1cccc(Cl)c1
InChIInChI=1S/C17H16ClNO3/c1-10-14(12-5-3-6-13(18)9-12)7-4-8-15(10)16(20)19-11(2)17(21)22/h3-9,11H,1-2H3,(H,19,20)(H,21,22)
InChIKeyJAJUHUMUTXVNIF-UHFFFAOYSA-N
XLogP3.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chlorophenyl)-2-methylbenzoyl]amino]propanoic acid?
The IUPAC name of 2-[[3-(3-chlorophenyl)-2-methylbenzoyl]amino]propanoic acid (CID 139724481) is 2-[[3-(3-chlorophenyl)-2-methylbenzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-(3-chlorophenyl)-2-methylbenzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-(3-chlorophenyl)-2-methylbenzoyl]amino]propanoic acid is Cc1c(C(=O)NC(C)C(=O)O)cccc1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[3-(3-chlorophenyl)-2-methylbenzoyl]amino]propanoic acid?
The InChIKey is JAJUHUMUTXVNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-10-14(12-5-3-6-13(18)9-12)7-4-8-15(10)16(20)19-11(2)17(21)22/h3-9,11H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[3-(3-chlorophenyl)-2-methylbenzoyl]amino]propanoic acid?
2-[[3-(3-chlorophenyl)-2-methylbenzoyl]amino]propanoic acid has a molecular weight of 317.77 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chlorophenyl)-2-methylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 139724481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).