2-[3-[(3,5-dichloro-4-methylbenzoyl)amino]propanoylamino]acetic acid

C13H14Cl2N2O4 — CID 72920501

IUPAC2-[3-[(3,5-dichloro-4-methylbenzoyl)amino]propanoylamino]acetic acid
SMILESCc1c(Cl)cc(C(=O)NCCC(=O)NCC(=O)O)cc1Cl
InChIInChI=1S/C13H14Cl2N2O4/c1-7-9(14)4-8(5-10(7)15)13(21)16-3-2-11(18)17-6-12(19)20/h4-5H,2-3,6H2,1H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyJKSMFJPADCBNOI-UHFFFAOYSA-N
MW333.17 g/mol
LogP1.62
Rot. Bonds6

About 2-[3-[(3,5-dichloro-4-methylbenzoyl)amino]propanoylamino]acetic acid

2-[3-[(3,5-dichloro-4-methylbenzoyl)amino]propanoylamino]acetic acid (PubChem CID 72920501) has the molecular formula C13H14Cl2N2O4 and a molecular weight of 333.17 g/mol. Its IUPAC name is 2-[3-[(3,5-dichloro-4-methylbenzoyl)amino]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[(3,5-dichloro-4-methylbenzoyl)amino]propanoylamino]acetic acid
PubChem CID72920501
Molecular FormulaC13H14Cl2N2O4
Molecular Weight333.17 g/mol
Exact Mass332.03
IUPAC Name2-[3-[(3,5-dichloro-4-methylbenzoyl)amino]propanoylamino]acetic acid
SMILESCc1c(Cl)cc(C(=O)NCCC(=O)NCC(=O)O)cc1Cl
InChIInChI=1S/C13H14Cl2N2O4/c1-7-9(14)4-8(5-10(7)15)13(21)16-3-2-11(18)17-6-12(19)20/h4-5H,2-3,6H2,1H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyJKSMFJPADCBNOI-UHFFFAOYSA-N
XLogP1.62
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-dichloro-4-methylbenzoyl)amino]propanoylamino]acetic acid?
The IUPAC name of 2-[3-[(3,5-dichloro-4-methylbenzoyl)amino]propanoylamino]acetic acid (CID 72920501) is 2-[3-[(3,5-dichloro-4-methylbenzoyl)amino]propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-[(3,5-dichloro-4-methylbenzoyl)amino]propanoylamino]acetic acid?
The canonical SMILES for 2-[3-[(3,5-dichloro-4-methylbenzoyl)amino]propanoylamino]acetic acid is Cc1c(Cl)cc(C(=O)NCCC(=O)NCC(=O)O)cc1Cl.
What is the InChIKey of 2-[3-[(3,5-dichloro-4-methylbenzoyl)amino]propanoylamino]acetic acid?
The InChIKey is JKSMFJPADCBNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O4/c1-7-9(14)4-8(5-10(7)15)13(21)16-3-2-11(18)17-6-12(19)20/h4-5H,2-3,6H2,1H3,(H,16,21)(H,17,18)(H,19,20).
What are the key properties of 2-[3-[(3,5-dichloro-4-methylbenzoyl)amino]propanoylamino]acetic acid?
2-[3-[(3,5-dichloro-4-methylbenzoyl)amino]propanoylamino]acetic acid has a molecular weight of 333.17 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-dichloro-4-methylbenzoyl)amino]propanoylamino]acetic acid is sourced from PubChem (CID 72920501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).