4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]butanoic acid

C17H24N2O3 — CID 122021483

IUPAC4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N(Cc1ccccc1)CC1CCC1
InChIInChI=1S/C17H24N2O3/c20-16(21)10-5-11-18-17(22)19(13-15-8-4-9-15)12-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,18,22)(H,20,21)
InChIKeyBQCLOOCEWBCKLW-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.86
Rot. Bonds8

About 4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]butanoic acid

4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]butanoic acid (PubChem CID 122021483) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]butanoic acid
PubChem CID122021483
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N(Cc1ccccc1)CC1CCC1
InChIInChI=1S/C17H24N2O3/c20-16(21)10-5-11-18-17(22)19(13-15-8-4-9-15)12-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,18,22)(H,20,21)
InChIKeyBQCLOOCEWBCKLW-UHFFFAOYSA-N
XLogP2.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.86
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

4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]butanoic acid
CID 122023092
4-[[benzyl(2-phenylethyl)carbamoyl]amino]butanoic acid
CID 122021626
4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid
CID 122022564
N-benzyl-2-chloro-N-(cyclobutylmethyl)acetamide
CID 166403801
6-[[benzyl(ethyl)carbamoyl]amino]hexanoic acid
CID 61185010
benzyl(cyclohexylmethyl)carbamic acid
CID 57063774
4-[[cyclopentyl(2-phenylethyl)carbamoyl]amino]butanoic acid
CID 122022295
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025029
1,1-dibenzyl-3-(cyclohexylmethyl)urea
CID 108902903
benzyl(cyclopropylmethyl)carbamic acid
CID 68617171
2-[benzyl(cyclobutylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975549

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]butanoic acid (CID 122021483) is 4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]butanoic acid is O=C(O)CCCNC(=O)N(Cc1ccccc1)CC1CCC1.
What is the InChIKey of 4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]butanoic acid?
The InChIKey is BQCLOOCEWBCKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c20-16(21)10-5-11-18-17(22)19(13-15-8-4-9-15)12-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,18,22)(H,20,21).
What are the key properties of 4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]butanoic acid?
4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]butanoic acid has a molecular weight of 304.39 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 122021483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).