4-[benzyl-[4-(cyclopropylcarbamoyl)benzoyl]amino]butanoic acid

C22H24N2O4 — CID 120536427

IUPAC4-[benzyl-[4-(cyclopropylcarbamoyl)benzoyl]amino]butanoic acid
SMILESO=C(O)CCCN(Cc1ccccc1)C(=O)c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C22H24N2O4/c25-20(26)7-4-14-24(15-16-5-2-1-3-6-16)22(28)18-10-8-17(9-11-18)21(27)23-19-12-13-19/h1-3,5-6,8-11,19H,4,7,12-15H2,(H,23,27)(H,25,26)
InChIKeyMVUWARRRMRWQHG-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.09
Rot. Bonds9

About 4-[benzyl-[4-(cyclopropylcarbamoyl)benzoyl]amino]butanoic acid

4-[benzyl-[4-(cyclopropylcarbamoyl)benzoyl]amino]butanoic acid (PubChem CID 120536427) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-[benzyl-[4-(cyclopropylcarbamoyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[benzyl-[4-(cyclopropylcarbamoyl)benzoyl]amino]butanoic acid
PubChem CID120536427
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name4-[benzyl-[4-(cyclopropylcarbamoyl)benzoyl]amino]butanoic acid
SMILESO=C(O)CCCN(Cc1ccccc1)C(=O)c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C22H24N2O4/c25-20(26)7-4-14-24(15-16-5-2-1-3-6-16)22(28)18-10-8-17(9-11-18)21(27)23-19-12-13-19/h1-3,5-6,8-11,19H,4,7,12-15H2,(H,23,27)(H,25,26)
InChIKeyMVUWARRRMRWQHG-UHFFFAOYSA-N
XLogP3.09
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-benzyl-1-N-cyclopentyl-4-N-ethylbenzene-1,4-dicarboxamide
CID 109044420
4-benzyl-N-cyclopropylbenzamide
CID 45086871
4-[acetyl(benzyl)amino]butanoic acid
CID 92930357
4-[benzyl-(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]butanoic acid
CID 120536392
4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid
CID 124699854
4-[N-(cyclopropylcarbamoyl)anilino]butanoic acid
CID 61187931
1-N,4-N-bis(3-amino-3-oxopropyl)-1-N,4-N-dibenzylbenzene-1,4-dicarboxamide
CID 28642997
4-[3-[acetyl(benzyl)amino]propanoylamino]cyclohexane-1-carboxylic acid
CID 119229266
4-[[benzenesulfonyl(methyl)amino]methyl]-N-cyclopropylbenzamide
CID 95933789
4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]butanoic acid
CID 122021483
3-[3-[[4-(cyclopropylcarbamoyl)benzoyl]amino]phenyl]propanoic acid
CID 120538188
4-[[benzyl(2-phenylethyl)carbamoyl]amino]butanoic acid
CID 122021626

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[4-(cyclopropylcarbamoyl)benzoyl]amino]butanoic acid?
The IUPAC name of 4-[benzyl-[4-(cyclopropylcarbamoyl)benzoyl]amino]butanoic acid (CID 120536427) is 4-[benzyl-[4-(cyclopropylcarbamoyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[benzyl-[4-(cyclopropylcarbamoyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[benzyl-[4-(cyclopropylcarbamoyl)benzoyl]amino]butanoic acid is O=C(O)CCCN(Cc1ccccc1)C(=O)c1ccc(C(=O)NC2CC2)cc1.
What is the InChIKey of 4-[benzyl-[4-(cyclopropylcarbamoyl)benzoyl]amino]butanoic acid?
The InChIKey is MVUWARRRMRWQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c25-20(26)7-4-14-24(15-16-5-2-1-3-6-16)22(28)18-10-8-17(9-11-18)21(27)23-19-12-13-19/h1-3,5-6,8-11,19H,4,7,12-15H2,(H,23,27)(H,25,26).
What are the key properties of 4-[benzyl-[4-(cyclopropylcarbamoyl)benzoyl]amino]butanoic acid?
4-[benzyl-[4-(cyclopropylcarbamoyl)benzoyl]amino]butanoic acid has a molecular weight of 380.44 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[4-(cyclopropylcarbamoyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 120536427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).