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

C13H18N2O3 — CID 28511357

IUPAC4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
SMILESCN(Cc1ccccc1)C(=O)NCCCC(=O)O
InChIInChI=1S/C13H18N2O3/c1-15(10-11-6-3-2-4-7-11)13(18)14-9-5-8-12(16)17/h2-4,6-7H,5,8-10H2,1H3,(H,14,18)(H,16,17)
InChIKeyLJQGJECTXNMIEU-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.69
Rot. Bonds6

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

4-[[benzyl(methyl)carbamoyl]amino]butanoic acid (PubChem CID 28511357) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[[benzyl(methyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
PubChem CID28511357
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
SMILESCN(Cc1ccccc1)C(=O)NCCCC(=O)O
InChIInChI=1S/C13H18N2O3/c1-15(10-11-6-3-2-4-7-11)13(18)14-9-5-8-12(16)17/h2-4,6-7H,5,8-10H2,1H3,(H,14,18)(H,16,17)
InChIKeyLJQGJECTXNMIEU-UHFFFAOYSA-N
XLogP1.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.69
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

1-benzyl-3-(3-methoxypropyl)-1-methylurea
CID 108988118
4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61196988
4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid
CID 122021758
4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid
CID 122022564
4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61197339
4-[[benzyl(2-phenylethyl)carbamoyl]amino]butanoic acid
CID 122021626
6-[[benzyl(ethyl)carbamoyl]amino]hexanoic acid
CID 61185010
5-[[benzyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 82687731
N-[3-[[benzyl(methyl)carbamoyl]amino]propyl]-4-fluorobenzamide
CID 56787694
(2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 104934154
1-benzyl-1-methyl-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874551
4-[[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamoyl]amino]butanoic acid
CID 122022151

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(methyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[benzyl(methyl)carbamoyl]amino]butanoic acid (CID 28511357) is 4-[[benzyl(methyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[benzyl(methyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[benzyl(methyl)carbamoyl]amino]butanoic acid is CN(Cc1ccccc1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[benzyl(methyl)carbamoyl]amino]butanoic acid?
The InChIKey is LJQGJECTXNMIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-15(10-11-6-3-2-4-7-11)13(18)14-9-5-8-12(16)17/h2-4,6-7H,5,8-10H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 4-[[benzyl(methyl)carbamoyl]amino]butanoic acid?
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(methyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 28511357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).