(3R)-4-amino-3-formamido-4-oxo-2-sulfanylbutanoic acid

C5H8N2O4S — CID 171904445

IUPAC(3R)-4-amino-3-formamido-4-oxo-2-sulfanylbutanoic acid
SMILESNC(=O)[C@@H](NC=O)C(S)C(=O)O
InChIInChI=1S/C5H8N2O4S/c6-4(9)2(7-1-8)3(12)5(10)11/h1-3,12H,(H2,6,9)(H,7,8)(H,10,11)/t2-,3?/m0/s1
InChIKeyPWPIXYWQRYGFKY-SCQFTWEKSA-N
MW192.20 g/mol
LogP-2.03
Rot. Bonds5

About (3R)-4-amino-3-formamido-4-oxo-2-sulfanylbutanoic acid

(3R)-4-amino-3-formamido-4-oxo-2-sulfanylbutanoic acid (PubChem CID 171904445) has the molecular formula C5H8N2O4S and a molecular weight of 192.20 g/mol. Its IUPAC name is (3R)-4-amino-3-formamido-4-oxo-2-sulfanylbutanoic acid.

Molecular Properties

Compound Name(3R)-4-amino-3-formamido-4-oxo-2-sulfanylbutanoic acid
PubChem CID171904445
Molecular FormulaC5H8N2O4S
Molecular Weight192.20 g/mol
Exact Mass192.02
IUPAC Name(3R)-4-amino-3-formamido-4-oxo-2-sulfanylbutanoic acid
SMILESNC(=O)[C@@H](NC=O)C(S)C(=O)O
InChIInChI=1S/C5H8N2O4S/c6-4(9)2(7-1-8)3(12)5(10)11/h1-3,12H,(H2,6,9)(H,7,8)(H,10,11)/t2-,3?/m0/s1
InChIKeyPWPIXYWQRYGFKY-SCQFTWEKSA-N
XLogP-2.03
TPSA109.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 5-2.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-3-formamido-4-oxo-2-sulfanylbutanoic acid?
The IUPAC name of (3R)-4-amino-3-formamido-4-oxo-2-sulfanylbutanoic acid (CID 171904445) is (3R)-4-amino-3-formamido-4-oxo-2-sulfanylbutanoic acid.
What is the SMILES notation for (3R)-4-amino-3-formamido-4-oxo-2-sulfanylbutanoic acid?
The canonical SMILES for (3R)-4-amino-3-formamido-4-oxo-2-sulfanylbutanoic acid is NC(=O)[C@@H](NC=O)C(S)C(=O)O.
What is the InChIKey of (3R)-4-amino-3-formamido-4-oxo-2-sulfanylbutanoic acid?
The InChIKey is PWPIXYWQRYGFKY-SCQFTWEKSA-N. The full InChI is InChI=1S/C5H8N2O4S/c6-4(9)2(7-1-8)3(12)5(10)11/h1-3,12H,(H2,6,9)(H,7,8)(H,10,11)/t2-,3?/m0/s1.
What are the key properties of (3R)-4-amino-3-formamido-4-oxo-2-sulfanylbutanoic acid?
(3R)-4-amino-3-formamido-4-oxo-2-sulfanylbutanoic acid has a molecular weight of 192.20 g/mol, XLogP of -2.03, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-amino-3-formamido-4-oxo-2-sulfanylbutanoic acid is sourced from PubChem (CID 171904445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).