(2R)-2-[carboxy(methyl)amino]-3-sulfanylpropanoic acid

C5H9NO4S — CID 21126137

IUPAC(2R)-2-[carboxy(methyl)amino]-3-sulfanylpropanoic acid
SMILESCN(C(=O)O)[C@@H](CS)C(=O)O
InChIInChI=1S/C5H9NO4S/c1-6(5(9)10)3(2-11)4(7)8/h3,11H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1
InChIKeyJJVXHDTWVIPRBZ-VKHMYHEASA-N
MW179.20 g/mol
LogP-0.02
Rot. Bonds3

About (2R)-2-[carboxy(methyl)amino]-3-sulfanylpropanoic acid

(2R)-2-[carboxy(methyl)amino]-3-sulfanylpropanoic acid (PubChem CID 21126137) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is (2R)-2-[carboxy(methyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[carboxy(methyl)amino]-3-sulfanylpropanoic acid
PubChem CID21126137
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name(2R)-2-[carboxy(methyl)amino]-3-sulfanylpropanoic acid
SMILESCN(C(=O)O)[C@@H](CS)C(=O)O
InChIInChI=1S/C5H9NO4S/c1-6(5(9)10)3(2-11)4(7)8/h3,11H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1
InChIKeyJJVXHDTWVIPRBZ-VKHMYHEASA-N
XLogP-0.02
TPSA77.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[carboxy(methyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[carboxy(methyl)amino]-3-sulfanylpropanoic acid (CID 21126137) is (2R)-2-[carboxy(methyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[carboxy(methyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[carboxy(methyl)amino]-3-sulfanylpropanoic acid is CN(C(=O)O)[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[carboxy(methyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is JJVXHDTWVIPRBZ-VKHMYHEASA-N. The full InChI is InChI=1S/C5H9NO4S/c1-6(5(9)10)3(2-11)4(7)8/h3,11H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1.
What are the key properties of (2R)-2-[carboxy(methyl)amino]-3-sulfanylpropanoic acid?
(2R)-2-[carboxy(methyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 179.20 g/mol, XLogP of -0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[carboxy(methyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 21126137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).