(3S)-3,4-diamino-4-oxobutanoic acid

C4H8N2O3 — CID 7015702

IUPAC(3S)-3,4-diamino-4-oxobutanoic acid
SMILESNC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1
InChIKeyPMLJIHNCYNOQEQ-REOHCLBHSA-N
MW132.12 g/mol
LogP-1.73
Rot. Bonds3

About (3S)-3,4-diamino-4-oxobutanoic acid

(3S)-3,4-diamino-4-oxobutanoic acid (PubChem CID 7015702) has the molecular formula C4H8N2O3 and a molecular weight of 132.12 g/mol. Its IUPAC name is (3S)-3,4-diamino-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3,4-diamino-4-oxobutanoic acid
PubChem CID7015702
Molecular FormulaC4H8N2O3
Molecular Weight132.12 g/mol
Exact Mass132.05
IUPAC Name(3S)-3,4-diamino-4-oxobutanoic acid
SMILESNC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1
InChIKeyPMLJIHNCYNOQEQ-REOHCLBHSA-N
XLogP-1.73
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.12
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,4-diamino-4-oxobutanoic acid?
The IUPAC name of (3S)-3,4-diamino-4-oxobutanoic acid (CID 7015702) is (3S)-3,4-diamino-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3,4-diamino-4-oxobutanoic acid?
The canonical SMILES for (3S)-3,4-diamino-4-oxobutanoic acid is NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3,4-diamino-4-oxobutanoic acid?
The InChIKey is PMLJIHNCYNOQEQ-REOHCLBHSA-N. The full InChI is InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1.
What are the key properties of (3S)-3,4-diamino-4-oxobutanoic acid?
(3S)-3,4-diamino-4-oxobutanoic acid has a molecular weight of 132.12 g/mol, XLogP of -1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4-diamino-4-oxobutanoic acid is sourced from PubChem (CID 7015702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).