2,3-diamino-2-sulfanylpropanoic acid

C3H8N2O2S — CID 91577489

IUPAC2,3-diamino-2-sulfanylpropanoic acid
SMILESNCC(N)(S)C(=O)O
InChIInChI=1S/C3H8N2O2S/c4-1-3(5,8)2(6)7/h8H,1,4-5H2,(H,6,7)
InChIKeyDTQJEAWLTGDMQU-UHFFFAOYSA-N
MW136.18 g/mol
LogP-1.39
Rot. Bonds2

About 2,3-diamino-2-sulfanylpropanoic acid

2,3-diamino-2-sulfanylpropanoic acid (PubChem CID 91577489) has the molecular formula C3H8N2O2S and a molecular weight of 136.18 g/mol. Its IUPAC name is 2,3-diamino-2-sulfanylpropanoic acid.

Molecular Properties

Compound Name2,3-diamino-2-sulfanylpropanoic acid
PubChem CID91577489
Molecular FormulaC3H8N2O2S
Molecular Weight136.18 g/mol
Exact Mass136.03
IUPAC Name2,3-diamino-2-sulfanylpropanoic acid
SMILESNCC(N)(S)C(=O)O
InChIInChI=1S/C3H8N2O2S/c4-1-3(5,8)2(6)7/h8H,1,4-5H2,(H,6,7)
InChIKeyDTQJEAWLTGDMQU-UHFFFAOYSA-N
XLogP-1.39
TPSA89.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.18
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-sulfanylbutanoic acid
CID 18369133
2-amino-2-sulfanylpropanoic acid
CID 22715625
(2S)-2-amino-2-(aminomethyl)-3,3-dimethylbutanoic acid
CID 57159818
3-amino-2-phenyl-2-sulfanylpropanoic acid
CID 152609798
5-amino-4-methyl-4-sulfanylpentanoic acid
CID 21447959
2-amino-2-(aminomethyl)-4-methylpentanoic acid
CID 11019164
(2S)-2-amino-2-(sulfanylmethyl)pentanoic acid
CID 87814836
2-amino-2-methylsulfanylpentanoic acid
CID 175192194
ethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 87485820
acetic acid;2-aminoethane-1,1,1-triol
CID 87882010
2,2,3-tris(sulfanyl)pentanoic acid
CID 122472024
(2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid
CID 87481343

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-2-sulfanylpropanoic acid?
The IUPAC name of 2,3-diamino-2-sulfanylpropanoic acid (CID 91577489) is 2,3-diamino-2-sulfanylpropanoic acid.
What is the SMILES notation for 2,3-diamino-2-sulfanylpropanoic acid?
The canonical SMILES for 2,3-diamino-2-sulfanylpropanoic acid is NCC(N)(S)C(=O)O.
What is the InChIKey of 2,3-diamino-2-sulfanylpropanoic acid?
The InChIKey is DTQJEAWLTGDMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N2O2S/c4-1-3(5,8)2(6)7/h8H,1,4-5H2,(H,6,7).
What are the key properties of 2,3-diamino-2-sulfanylpropanoic acid?
2,3-diamino-2-sulfanylpropanoic acid has a molecular weight of 136.18 g/mol, XLogP of -1.39, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-2-sulfanylpropanoic acid is sourced from PubChem (CID 91577489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).