2-amino-3-sulfanylpropanoic acid;(E)-but-2-enedioic acid

C7H11NO6S — CID 87968170

IUPAC2-amino-3-sulfanylpropanoic acid;(E)-but-2-enedioic acid
SMILESNC(CS)C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C4H4O4.C3H7NO2S/c5-3(6)1-2-4(7)8;4-2(1-7)3(5)6/h1-2H,(H,5,6)(H,7,8);2,7H,1,4H2,(H,5,6)/b2-1+;
InChIKeyZXOIINMTFNZSFA-TYYBGVCCSA-N
MW237.23 g/mol
LogP-0.96
Rot. Bonds4

About 2-amino-3-sulfanylpropanoic acid;(E)-but-2-enedioic acid

2-amino-3-sulfanylpropanoic acid;(E)-but-2-enedioic acid (PubChem CID 87968170) has the molecular formula C7H11NO6S and a molecular weight of 237.23 g/mol. Its IUPAC name is 2-amino-3-sulfanylpropanoic acid;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name2-amino-3-sulfanylpropanoic acid;(E)-but-2-enedioic acid
PubChem CID87968170
Molecular FormulaC7H11NO6S
Molecular Weight237.23 g/mol
Exact Mass237.03
IUPAC Name2-amino-3-sulfanylpropanoic acid;(E)-but-2-enedioic acid
SMILESNC(CS)C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C4H4O4.C3H7NO2S/c5-3(6)1-2-4(7)8;4-2(1-7)3(5)6/h1-2H,(H,5,6)(H,7,8);2,7H,1,4H2,(H,5,6)/b2-1+;
InChIKeyZXOIINMTFNZSFA-TYYBGVCCSA-N
XLogP-0.96
TPSA137.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(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
zinc;(2R)-2-amino-3-sulfanylpropanoic acid;oxygen(2-)
CID 157249919
(2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride
CID 87203931
(2R)-2-amino-3-sulfanylpropanoic acid;2-oxo-3-sulfanylpropanoic acid
CID 174536174

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-sulfanylpropanoic acid;(E)-but-2-enedioic acid?
The IUPAC name of 2-amino-3-sulfanylpropanoic acid;(E)-but-2-enedioic acid (CID 87968170) is 2-amino-3-sulfanylpropanoic acid;(E)-but-2-enedioic acid.
What is the SMILES notation for 2-amino-3-sulfanylpropanoic acid;(E)-but-2-enedioic acid?
The canonical SMILES for 2-amino-3-sulfanylpropanoic acid;(E)-but-2-enedioic acid is NC(CS)C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 2-amino-3-sulfanylpropanoic acid;(E)-but-2-enedioic acid?
The InChIKey is ZXOIINMTFNZSFA-TYYBGVCCSA-N. The full InChI is InChI=1S/C4H4O4.C3H7NO2S/c5-3(6)1-2-4(7)8;4-2(1-7)3(5)6/h1-2H,(H,5,6)(H,7,8);2,7H,1,4H2,(H,5,6)/b2-1+;.
What are the key properties of 2-amino-3-sulfanylpropanoic acid;(E)-but-2-enedioic acid?
2-amino-3-sulfanylpropanoic acid;(E)-but-2-enedioic acid has a molecular weight of 237.23 g/mol, XLogP of -0.96, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-sulfanylpropanoic acid;(E)-but-2-enedioic acid is sourced from PubChem (CID 87968170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).