2-amino-3-[bis(2-sulfanylacetyl)amino]propanoic acid

C7H12N2O4S2 — CID 87991276

IUPAC2-amino-3-[bis(2-sulfanylacetyl)amino]propanoic acid
SMILESNC(CN(C(=O)CS)C(=O)CS)C(=O)O
InChIInChI=1S/C7H12N2O4S2/c8-4(7(12)13)1-9(5(10)2-14)6(11)3-15/h4,14-15H,1-3,8H2,(H,12,13)
InChIKeyZDDPGYQOJAOTAH-UHFFFAOYSA-N
MW252.32 g/mol
LogP-1.39
Rot. Bonds5

About 2-amino-3-[bis(2-sulfanylacetyl)amino]propanoic acid

2-amino-3-[bis(2-sulfanylacetyl)amino]propanoic acid (PubChem CID 87991276) has the molecular formula C7H12N2O4S2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-amino-3-[bis(2-sulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[bis(2-sulfanylacetyl)amino]propanoic acid
PubChem CID87991276
Molecular FormulaC7H12N2O4S2
Molecular Weight252.32 g/mol
Exact Mass252.02
IUPAC Name2-amino-3-[bis(2-sulfanylacetyl)amino]propanoic acid
SMILESNC(CN(C(=O)CS)C(=O)CS)C(=O)O
InChIInChI=1S/C7H12N2O4S2/c8-4(7(12)13)1-9(5(10)2-14)6(11)3-15/h4,14-15H,1-3,8H2,(H,12,13)
InChIKeyZDDPGYQOJAOTAH-UHFFFAOYSA-N
XLogP-1.39
TPSA100.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[bis(sulfanyl)amino]propanoic acid
CID 146014553
(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
2-amino-3-sulfanylpropanoic acid
CID 21459566
CID 87623250
CID 87623250
(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
(2S)-2-amino-3-[carbamoyl(hydroxy)amino]propanoic acid
CID 45122458
2-amino-4-sulfanylbutanoic acid
CID 778
sodium;2-amino-3-sulfanylpropanoic acid;hydride
CID 173209935

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[bis(2-sulfanylacetyl)amino]propanoic acid?
The IUPAC name of 2-amino-3-[bis(2-sulfanylacetyl)amino]propanoic acid (CID 87991276) is 2-amino-3-[bis(2-sulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for 2-amino-3-[bis(2-sulfanylacetyl)amino]propanoic acid?
The canonical SMILES for 2-amino-3-[bis(2-sulfanylacetyl)amino]propanoic acid is NC(CN(C(=O)CS)C(=O)CS)C(=O)O.
What is the InChIKey of 2-amino-3-[bis(2-sulfanylacetyl)amino]propanoic acid?
The InChIKey is ZDDPGYQOJAOTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4S2/c8-4(7(12)13)1-9(5(10)2-14)6(11)3-15/h4,14-15H,1-3,8H2,(H,12,13).
What are the key properties of 2-amino-3-[bis(2-sulfanylacetyl)amino]propanoic acid?
2-amino-3-[bis(2-sulfanylacetyl)amino]propanoic acid has a molecular weight of 252.32 g/mol, XLogP of -1.39, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[bis(2-sulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 87991276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).