4-[[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid

C15H19ClN2O3 — CID 122021537

IUPAC4-[[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N(Cc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C15H19ClN2O3/c16-12-5-3-11(4-6-12)10-18(13-7-8-13)15(21)17-9-1-2-14(19)20/h3-6,13H,1-2,7-10H2,(H,17,21)(H,19,20)
InChIKeyDEQYEKDFIXHZEM-UHFFFAOYSA-N
MW310.78 g/mol
LogP2.88
Rot. Bonds7

About 4-[[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid

4-[[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid (PubChem CID 122021537) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid
PubChem CID122021537
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name4-[[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N(Cc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C15H19ClN2O3/c16-12-5-3-11(4-6-12)10-18(13-7-8-13)15(21)17-9-1-2-14(19)20/h3-6,13H,1-2,7-10H2,(H,17,21)(H,19,20)
InChIKeyDEQYEKDFIXHZEM-UHFFFAOYSA-N
XLogP2.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]amino]hexanoic acid
CID 61435678
2-[(4-chlorophenyl)methylcarbamoyl-cyclopropylamino]acetic acid
CID 54978380
N-[4-[benzyl(cyclopropyl)amino]-4-oxobutyl]-4-chlorobenzamide
CID 38252259
4-[[(4-carbamoyl-2-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid
CID 122022034
4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid
CID 122022106
1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-hydroxycyclohexyl)urea
CID 110901151
4-chloro-N-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-4-oxobutyl]benzamide
CID 18198372
4-[[cyclopentyl(2-phenylethyl)carbamoyl]amino]butanoic acid
CID 122022295
1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
CID 67700978
4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]butanoic acid
CID 122023092
4-[[cyclopropyl(prop-2-ynyl)carbamoyl]amino]butanoic acid
CID 122021913
4-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 55001169

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid (CID 122021537) is 4-[[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid is O=C(O)CCCNC(=O)N(Cc1ccc(Cl)cc1)C1CC1.
What is the InChIKey of 4-[[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid?
The InChIKey is DEQYEKDFIXHZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c16-12-5-3-11(4-6-12)10-18(13-7-8-13)15(21)17-9-1-2-14(19)20/h3-6,13H,1-2,7-10H2,(H,17,21)(H,19,20).
What are the key properties of 4-[[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid?
4-[[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid has a molecular weight of 310.78 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 122021537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).