[(4-amino-4-oxobutanoyl)amino]carbamic acid

C5H9N3O4 — CID 57117108

IUPAC[(4-amino-4-oxobutanoyl)amino]carbamic acid
SMILESNC(=O)CCC(=O)NNC(=O)O
InChIInChI=1S/C5H9N3O4/c6-3(9)1-2-4(10)7-8-5(11)12/h8H,1-2H2,(H2,6,9)(H,7,10)(H,11,12)
InChIKeyDNCLGAALDPIQQI-UHFFFAOYSA-N
MW175.14 g/mol
LogP-1.45
Rot. Bonds3

About [(4-amino-4-oxobutanoyl)amino]carbamic acid

[(4-amino-4-oxobutanoyl)amino]carbamic acid (PubChem CID 57117108) has the molecular formula C5H9N3O4 and a molecular weight of 175.14 g/mol. Its IUPAC name is [(4-amino-4-oxobutanoyl)amino]carbamic acid.

Molecular Properties

Compound Name[(4-amino-4-oxobutanoyl)amino]carbamic acid
PubChem CID57117108
Molecular FormulaC5H9N3O4
Molecular Weight175.14 g/mol
Exact Mass175.06
IUPAC Name[(4-amino-4-oxobutanoyl)amino]carbamic acid
SMILESNC(=O)CCC(=O)NNC(=O)O
InChIInChI=1S/C5H9N3O4/c6-3(9)1-2-4(10)7-8-5(11)12/h8H,1-2H2,(H2,6,9)(H,7,10)(H,11,12)
InChIKeyDNCLGAALDPIQQI-UHFFFAOYSA-N
XLogP-1.45
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 87661495
CID 87661495
N'-hydroxybutanediamide;hydrofluoride
CID 174508828
butanediamide;hydrobromide
CID 158484059
butanediamide;molybdenum
CID 161333962
2,3-dihydroxybutanedioic acid;N'-hydroxybutanediamide
CID 174878339
4-amino-4-oxobutanoic acid;molybdenum
CID 159348588
bis(butanediamide);sulfur dioxide
CID 175182532
ethanethioic S-acid;N'-hydroxybutanediamide
CID 174445258
N'-(2-sulfanylethyl)butanediamide
CID 15293890
chloroethane;N'-hydroxybutanediamide
CID 174689229
6-[(4-amino-4-oxobutanoyl)amino]oxy-6-oxohexanoic acid
CID 174808609
N'-benzylbutanediamide
CID 4682951

Frequently Asked Questions

What is the IUPAC name of [(4-amino-4-oxobutanoyl)amino]carbamic acid?
The IUPAC name of [(4-amino-4-oxobutanoyl)amino]carbamic acid (CID 57117108) is [(4-amino-4-oxobutanoyl)amino]carbamic acid.
What is the SMILES notation for [(4-amino-4-oxobutanoyl)amino]carbamic acid?
The canonical SMILES for [(4-amino-4-oxobutanoyl)amino]carbamic acid is NC(=O)CCC(=O)NNC(=O)O.
What is the InChIKey of [(4-amino-4-oxobutanoyl)amino]carbamic acid?
The InChIKey is DNCLGAALDPIQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O4/c6-3(9)1-2-4(10)7-8-5(11)12/h8H,1-2H2,(H2,6,9)(H,7,10)(H,11,12).
What are the key properties of [(4-amino-4-oxobutanoyl)amino]carbamic acid?
[(4-amino-4-oxobutanoyl)amino]carbamic acid has a molecular weight of 175.14 g/mol, XLogP of -1.45, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-amino-4-oxobutanoyl)amino]carbamic acid is sourced from PubChem (CID 57117108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).