3-[cyclopropyl-[(2,5-dichloro-4-methylphenyl)carbamoyl]amino]propanoic acid

C14H16Cl2N2O3 — CID 104727639

IUPAC3-[cyclopropyl-[(2,5-dichloro-4-methylphenyl)carbamoyl]amino]propanoic acid
SMILESCc1cc(Cl)c(NC(=O)N(CCC(=O)O)C2CC2)cc1Cl
InChIInChI=1S/C14H16Cl2N2O3/c1-8-6-11(16)12(7-10(8)15)17-14(21)18(9-2-3-9)5-4-13(19)20/h6-7,9H,2-5H2,1H3,(H,17,21)(H,19,20)
InChIKeyYKNIDFBONRUVEW-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.77
Rot. Bonds5

About 3-[cyclopropyl-[(2,5-dichloro-4-methylphenyl)carbamoyl]amino]propanoic acid

3-[cyclopropyl-[(2,5-dichloro-4-methylphenyl)carbamoyl]amino]propanoic acid (PubChem CID 104727639) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is 3-[cyclopropyl-[(2,5-dichloro-4-methylphenyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[(2,5-dichloro-4-methylphenyl)carbamoyl]amino]propanoic acid
PubChem CID104727639
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name3-[cyclopropyl-[(2,5-dichloro-4-methylphenyl)carbamoyl]amino]propanoic acid
SMILESCc1cc(Cl)c(NC(=O)N(CCC(=O)O)C2CC2)cc1Cl
InChIInChI=1S/C14H16Cl2N2O3/c1-8-6-11(16)12(7-10(8)15)17-14(21)18(9-2-3-9)5-4-13(19)20/h6-7,9H,2-5H2,1H3,(H,17,21)(H,19,20)
InChIKeyYKNIDFBONRUVEW-UHFFFAOYSA-N
XLogP3.77
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[cyclopropyl-[(3-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid
CID 61191910
3-[(3-chloro-4-methoxyphenyl)carbamoyl-cyclopropylamino]propanoic acid
CID 61182925
3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid
CID 107642341
N-cyclopropyl-2-(2,5-dichloro-4-methylanilino)-N-ethylacetamide
CID 115755804
N-(2,5-dichloro-4-methylphenyl)acetamide
CID 112703957
3-[(5-chloro-2-methylbenzoyl)-cyclopropylamino]propanoic acid
CID 82880452
5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid
CID 104727709
4-(2,5-dichloro-4-methylanilino)butanoic acid
CID 104726866
2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid
CID 104727934
3-[cyclopropyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid
CID 62813928
2-[(2-chloro-4-fluorophenyl)carbamoyl-cyclopropylamino]acetic acid
CID 54978336
3-[acetyl(cyclopropyl)amino]-N-(3-chloro-4-methylphenyl)propanamide
CID 113115435

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(2,5-dichloro-4-methylphenyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[(2,5-dichloro-4-methylphenyl)carbamoyl]amino]propanoic acid (CID 104727639) is 3-[cyclopropyl-[(2,5-dichloro-4-methylphenyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[(2,5-dichloro-4-methylphenyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[(2,5-dichloro-4-methylphenyl)carbamoyl]amino]propanoic acid is Cc1cc(Cl)c(NC(=O)N(CCC(=O)O)C2CC2)cc1Cl.
What is the InChIKey of 3-[cyclopropyl-[(2,5-dichloro-4-methylphenyl)carbamoyl]amino]propanoic acid?
The InChIKey is YKNIDFBONRUVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-8-6-11(16)12(7-10(8)15)17-14(21)18(9-2-3-9)5-4-13(19)20/h6-7,9H,2-5H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[cyclopropyl-[(2,5-dichloro-4-methylphenyl)carbamoyl]amino]propanoic acid?
3-[cyclopropyl-[(2,5-dichloro-4-methylphenyl)carbamoyl]amino]propanoic acid has a molecular weight of 331.20 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(2,5-dichloro-4-methylphenyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 104727639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).