(2R)-2-(3-oxopropylideneamino)-3-sulfanylpropanoic acid

C6H9NO3S — CID 90721472

IUPAC(2R)-2-(3-oxopropylideneamino)-3-sulfanylpropanoic acid
SMILESO=CC/C=N/[C@@H](CS)C(=O)O
InChIInChI=1S/C6H9NO3S/c8-3-1-2-7-5(4-11)6(9)10/h2-3,5,11H,1,4H2,(H,9,10)/b7-2+/t5-/m0/s1
InChIKeyXXQNFJFMRAIWBI-OZLJNWSISA-N
MW175.21 g/mol
LogP0.03
Rot. Bonds5

About (2R)-2-(3-oxopropylideneamino)-3-sulfanylpropanoic acid

(2R)-2-(3-oxopropylideneamino)-3-sulfanylpropanoic acid (PubChem CID 90721472) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is (2R)-2-(3-oxopropylideneamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-oxopropylideneamino)-3-sulfanylpropanoic acid
PubChem CID90721472
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC Name(2R)-2-(3-oxopropylideneamino)-3-sulfanylpropanoic acid
SMILESO=CC/C=N/[C@@H](CS)C(=O)O
InChIInChI=1S/C6H9NO3S/c8-3-1-2-7-5(4-11)6(9)10/h2-3,5,11H,1,4H2,(H,9,10)/b7-2+/t5-/m0/s1
InChIKeyXXQNFJFMRAIWBI-OZLJNWSISA-N
XLogP0.03
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(carboxymethylideneamino)-3-sulfanylpropanoic acid
CID 87650549
(2R)-2-(methylideneamino)-3-sulfanylpropanoic acid
CID 87984598
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
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
2-amino-3-sulfanylpropanoic acid;(E)-but-2-enedioic acid
CID 87968170
2-[bis(sulfanyl)amino]-3-sulfanylpropanoic acid
CID 87509294

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-oxopropylideneamino)-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(3-oxopropylideneamino)-3-sulfanylpropanoic acid (CID 90721472) is (2R)-2-(3-oxopropylideneamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(3-oxopropylideneamino)-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(3-oxopropylideneamino)-3-sulfanylpropanoic acid is O=CC/C=N/[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-(3-oxopropylideneamino)-3-sulfanylpropanoic acid?
The InChIKey is XXQNFJFMRAIWBI-OZLJNWSISA-N. The full InChI is InChI=1S/C6H9NO3S/c8-3-1-2-7-5(4-11)6(9)10/h2-3,5,11H,1,4H2,(H,9,10)/b7-2+/t5-/m0/s1.
What are the key properties of (2R)-2-(3-oxopropylideneamino)-3-sulfanylpropanoic acid?
(2R)-2-(3-oxopropylideneamino)-3-sulfanylpropanoic acid has a molecular weight of 175.21 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-oxopropylideneamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 90721472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).