3-(butylcarbamoylamino)propanoic acid

C8H16N2O3 — CID 16787981

IUPAC3-(butylcarbamoylamino)propanoic acid
SMILESCCCCNC(=O)NCCC(=O)O
InChIInChI=1S/C8H16N2O3/c1-2-3-5-9-8(13)10-6-4-7(11)12/h2-6H2,1H3,(H,11,12)(H2,9,10,13)
InChIKeyVMNLKNWKYSIMHQ-UHFFFAOYSA-N
MW188.23 g/mol
LogP0.56
Rot. Bonds6

About 3-(butylcarbamoylamino)propanoic acid

3-(butylcarbamoylamino)propanoic acid (PubChem CID 16787981) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-(butylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-(butylcarbamoylamino)propanoic acid
PubChem CID16787981
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name3-(butylcarbamoylamino)propanoic acid
SMILESCCCCNC(=O)NCCC(=O)O
InChIInChI=1S/C8H16N2O3/c1-2-3-5-9-8(13)10-6-4-7(11)12/h2-6H2,1H3,(H,11,12)(H2,9,10,13)
InChIKeyVMNLKNWKYSIMHQ-UHFFFAOYSA-N
XLogP0.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 50.56
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 3-(butylcarbamoylamino)propanoic acid?
The IUPAC name of 3-(butylcarbamoylamino)propanoic acid (CID 16787981) is 3-(butylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-(butylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-(butylcarbamoylamino)propanoic acid is CCCCNC(=O)NCCC(=O)O.
What is the InChIKey of 3-(butylcarbamoylamino)propanoic acid?
The InChIKey is VMNLKNWKYSIMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3/c1-2-3-5-9-8(13)10-6-4-7(11)12/h2-6H2,1H3,(H,11,12)(H2,9,10,13).
What are the key properties of 3-(butylcarbamoylamino)propanoic acid?
3-(butylcarbamoylamino)propanoic acid has a molecular weight of 188.23 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylcarbamoylamino)propanoic acid is sourced from PubChem (CID 16787981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).