2-amino-3-sulfanylpropanoic acid

C9H21N3O6S3 — CID 21459566

IUPAC2-amino-3-sulfanylpropanoic acid
SMILESNC(CS)C(=O)O.NC(CS)C(=O)O.NC(CS)C(=O)O
InChIInChI=1S/3C3H7NO2S/c3*4-2(1-7)3(5)6/h3*2,7H,1,4H2,(H,5,6)
InChIKeyMWSWWFFYFLBDNW-UHFFFAOYSA-N
MW363.48 g/mol
LogP-2.02
Rot. Bonds6

About 2-amino-3-sulfanylpropanoic acid

2-amino-3-sulfanylpropanoic acid (PubChem CID 21459566) has the molecular formula C9H21N3O6S3 and a molecular weight of 363.48 g/mol. Its IUPAC name is 2-amino-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-sulfanylpropanoic acid
PubChem CID21459566
Molecular FormulaC9H21N3O6S3
Molecular Weight363.48 g/mol
Exact Mass363.06
IUPAC Name2-amino-3-sulfanylpropanoic acid
SMILESNC(CS)C(=O)O.NC(CS)C(=O)O.NC(CS)C(=O)O
InChIInChI=1S/3C3H7NO2S/c3*4-2(1-7)3(5)6/h3*2,7H,1,4H2,(H,5,6)
InChIKeyMWSWWFFYFLBDNW-UHFFFAOYSA-N
XLogP-2.02
TPSA189.96 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.48
LogP ≤ 5-2.02
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
(2R)-2-amino-3-sulfanylpropanoic acid;iron
CID 87142909
2-amino-3-sulfanylpropanoic acid;hydrofluoride
CID 174867150
2-amino-3-sulfanylpropanoic acid;molecular oxygen
CID 141222911
2-amino-3-sulfanylpropanoic acid chloride
CID 22609099
CID 87623250
CID 87623250
sodium;2-amino-3-sulfanylpropanoic acid;hydride
CID 173209935
zinc;(2R)-2-amino-3-sulfanylpropanoic acid;oxygen(2-)
CID 157249919
(2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride
CID 87203931
(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 87207256
calcium;(2R)-2-amino-3-sulfanylpropanoic acid;carbonate
CID 161349060

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-sulfanylpropanoic acid (CID 21459566) is 2-amino-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-sulfanylpropanoic acid is NC(CS)C(=O)O.NC(CS)C(=O)O.NC(CS)C(=O)O.
What is the InChIKey of 2-amino-3-sulfanylpropanoic acid?
The InChIKey is MWSWWFFYFLBDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C3H7NO2S/c3*4-2(1-7)3(5)6/h3*2,7H,1,4H2,(H,5,6).
What are the key properties of 2-amino-3-sulfanylpropanoic acid?
2-amino-3-sulfanylpropanoic acid has a molecular weight of 363.48 g/mol, XLogP of -2.02, 6 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-sulfanylpropanoic acid is sourced from PubChem (CID 21459566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).