4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid

C13H18N2O3 — CID 28511327

IUPAC4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid
SMILESCc1ccccc1CNC(=O)NCCCC(=O)O
InChIInChI=1S/C13H18N2O3/c1-10-5-2-3-6-11(10)9-15-13(18)14-8-4-7-12(16)17/h2-3,5-6H,4,7-9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyRDXXUYXLKRFTJW-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.66
Rot. Bonds6

About 4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid

4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid (PubChem CID 28511327) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid
PubChem CID28511327
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid
SMILESCc1ccccc1CNC(=O)NCCCC(=O)O
InChIInChI=1S/C13H18N2O3/c1-10-5-2-3-6-11(10)9-15-13(18)14-8-4-7-12(16)17/h2-3,5-6H,4,7-9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyRDXXUYXLKRFTJW-UHFFFAOYSA-N
XLogP1.66
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(2-methylphenyl)acetyl]amino]pentanoic acid
CID 62033790
4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55205773
1-(3,3-dimethylbutyl)-3-[(2-methylphenyl)methyl]urea
CID 55683695
5-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 114701436
4-methyl-4-[(2-methylphenyl)methylcarbamoylamino]pentanoic acid
CID 62048340
1-[2-(2-chlorophenyl)ethyl]-3-[(2-methylphenyl)methyl]urea
CID 60595877
1-[(2-methylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108897158
1-[(2-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]urea
CID 47133695
5-[2-(2-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 78911171
2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid
CID 66167152
4-[(1-methyl-3-phenylpyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 122009577
4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 61204814

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid (CID 28511327) is 4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid is Cc1ccccc1CNC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid?
The InChIKey is RDXXUYXLKRFTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10-5-2-3-6-11(10)9-15-13(18)14-8-4-7-12(16)17/h2-3,5-6H,4,7-9H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid?
4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 28511327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).