2-(carboxymethylideneamino)-3-sulfanylpropanoic acid

C5H7NO4S — CID 87650549

IUPAC2-(carboxymethylideneamino)-3-sulfanylpropanoic acid
SMILESO=C(O)/C=N/C(CS)C(=O)O
InChIInChI=1S/C5H7NO4S/c7-4(8)1-6-3(2-11)5(9)10/h1,3,11H,2H2,(H,7,8)(H,9,10)/b6-1+
InChIKeyBGDOFIPDAIXJND-LZCJLJQNSA-N
MW177.18 g/mol
LogP-0.48
Rot. Bonds4

About 2-(carboxymethylideneamino)-3-sulfanylpropanoic acid

2-(carboxymethylideneamino)-3-sulfanylpropanoic acid (PubChem CID 87650549) has the molecular formula C5H7NO4S and a molecular weight of 177.18 g/mol. Its IUPAC name is 2-(carboxymethylideneamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(carboxymethylideneamino)-3-sulfanylpropanoic acid
PubChem CID87650549
Molecular FormulaC5H7NO4S
Molecular Weight177.18 g/mol
Exact Mass177.01
IUPAC Name2-(carboxymethylideneamino)-3-sulfanylpropanoic acid
SMILESO=C(O)/C=N/C(CS)C(=O)O
InChIInChI=1S/C5H7NO4S/c7-4(8)1-6-3(2-11)5(9)10/h1,3,11H,2H2,(H,7,8)(H,9,10)/b6-1+
InChIKeyBGDOFIPDAIXJND-LZCJLJQNSA-N
XLogP-0.48
TPSA86.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(3-oxopropylideneamino)-3-sulfanylpropanoic acid
CID 90721472
(2R)-2-(methylideneamino)-3-sulfanylpropanoic acid
CID 87984598
2-amino-3-sulfanylpropanoic acid;(E)-but-2-enedioic acid
CID 87968170
(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
sodium;2-amino-3-sulfanylpropanoic acid;hydride
CID 173209935

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylideneamino)-3-sulfanylpropanoic acid?
The IUPAC name of 2-(carboxymethylideneamino)-3-sulfanylpropanoic acid (CID 87650549) is 2-(carboxymethylideneamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(carboxymethylideneamino)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(carboxymethylideneamino)-3-sulfanylpropanoic acid is O=C(O)/C=N/C(CS)C(=O)O.
What is the InChIKey of 2-(carboxymethylideneamino)-3-sulfanylpropanoic acid?
The InChIKey is BGDOFIPDAIXJND-LZCJLJQNSA-N. The full InChI is InChI=1S/C5H7NO4S/c7-4(8)1-6-3(2-11)5(9)10/h1,3,11H,2H2,(H,7,8)(H,9,10)/b6-1+.
What are the key properties of 2-(carboxymethylideneamino)-3-sulfanylpropanoic acid?
2-(carboxymethylideneamino)-3-sulfanylpropanoic acid has a molecular weight of 177.18 g/mol, XLogP of -0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylideneamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 87650549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).