(2R)-2-[[(2S)-2-amino-3-sulfopropanoyl]amino]-3-sulfanylpropanoic acid

C6H12N2O6S2 — CID 54133461

IUPAC(2R)-2-[[(2S)-2-amino-3-sulfopropanoyl]amino]-3-sulfanylpropanoic acid
SMILESN[C@H](CS(=O)(=O)O)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C6H12N2O6S2/c7-3(2-16(12,13)14)5(9)8-4(1-15)6(10)11/h3-4,15H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13,14)/t3-,4+/m1/s1
InChIKeyNVZQZOABDFXVME-DMTCNVIQSA-N
MW272.30 g/mol
LogP-2.30
Rot. Bonds6

About (2R)-2-[[(2S)-2-amino-3-sulfopropanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-amino-3-sulfopropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 54133461) has the molecular formula C6H12N2O6S2 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-3-sulfopropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-amino-3-sulfopropanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID54133461
Molecular FormulaC6H12N2O6S2
Molecular Weight272.30 g/mol
Exact Mass272.01
IUPAC Name(2R)-2-[[(2S)-2-amino-3-sulfopropanoyl]amino]-3-sulfanylpropanoic acid
SMILESN[C@H](CS(=O)(=O)O)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C6H12N2O6S2/c7-3(2-16(12,13)14)5(9)8-4(1-15)6(10)11/h3-4,15H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13,14)/t3-,4+/m1/s1
InChIKeyNVZQZOABDFXVME-DMTCNVIQSA-N
XLogP-2.30
TPSA146.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-2.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-amino-3-sulfopropanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-amino-3-sulfopropanoyl]amino]-3-sulfanylpropanoic acid (CID 54133461) is (2R)-2-[[(2S)-2-amino-3-sulfopropanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-amino-3-sulfopropanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-amino-3-sulfopropanoyl]amino]-3-sulfanylpropanoic acid is N[C@H](CS(=O)(=O)O)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-amino-3-sulfopropanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is NVZQZOABDFXVME-DMTCNVIQSA-N. The full InChI is InChI=1S/C6H12N2O6S2/c7-3(2-16(12,13)14)5(9)8-4(1-15)6(10)11/h3-4,15H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13,14)/t3-,4+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-amino-3-sulfopropanoyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[(2S)-2-amino-3-sulfopropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 272.30 g/mol, XLogP of -2.30, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-amino-3-sulfopropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 54133461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).