4-(phenylcarbamoylamino)butanoic acid

C11H14N2O3 — CID 3527272

IUPAC4-(phenylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccccc1
InChIInChI=1S/C11H14N2O3/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,15)(H2,12,13,16)
InChIKeyZKJLSEQFBGFBMS-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.67
Rot. Bonds5

About 4-(phenylcarbamoylamino)butanoic acid

4-(phenylcarbamoylamino)butanoic acid (PubChem CID 3527272) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-(phenylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(phenylcarbamoylamino)butanoic acid
PubChem CID3527272
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name4-(phenylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccccc1
InChIInChI=1S/C11H14N2O3/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,15)(H2,12,13,16)
InChIKeyZKJLSEQFBGFBMS-UHFFFAOYSA-N
XLogP1.67
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.67
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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Frequently Asked Questions

What is the IUPAC name of 4-(phenylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(phenylcarbamoylamino)butanoic acid (CID 3527272) is 4-(phenylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(phenylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(phenylcarbamoylamino)butanoic acid is O=C(O)CCCNC(=O)Nc1ccccc1.
What is the InChIKey of 4-(phenylcarbamoylamino)butanoic acid?
The InChIKey is ZKJLSEQFBGFBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,15)(H2,12,13,16).
What are the key properties of 4-(phenylcarbamoylamino)butanoic acid?
4-(phenylcarbamoylamino)butanoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenylcarbamoylamino)butanoic acid is sourced from PubChem (CID 3527272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).