2-(but-2-enoylamino)-3-sulfanylpropanoic acid

C7H11NO3S — CID 175605206

IUPAC2-(but-2-enoylamino)-3-sulfanylpropanoic acid
SMILESCC=CC(=O)NC(CS)C(=O)O
InChIInChI=1S/C7H11NO3S/c1-2-3-6(9)8-5(4-12)7(10)11/h2-3,5,12H,4H2,1H3,(H,8,9)(H,10,11)
InChIKeyJPNPGEQETQFUDA-UHFFFAOYSA-N
MW189.24 g/mol
LogP0.06
Rot. Bonds4

About 2-(but-2-enoylamino)-3-sulfanylpropanoic acid

2-(but-2-enoylamino)-3-sulfanylpropanoic acid (PubChem CID 175605206) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 2-(but-2-enoylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(but-2-enoylamino)-3-sulfanylpropanoic acid
PubChem CID175605206
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name2-(but-2-enoylamino)-3-sulfanylpropanoic acid
SMILESCC=CC(=O)NC(CS)C(=O)O
InChIInChI=1S/C7H11NO3S/c1-2-3-6(9)8-5(4-12)7(10)11/h2-3,5,12H,4H2,1H3,(H,8,9)(H,10,11)
InChIKeyJPNPGEQETQFUDA-UHFFFAOYSA-N
XLogP0.06
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

methyl 2-[[(E)-but-2-enoyl]amino]-3-sulfanylpropanoate
CID 58349001
2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid
CID 24699814
(2R)-2-(oxaldehydoylamino)-3-sulfanylpropanoic acid
CID 140823878
2-[[(E)-but-2-enoyl]amino]hexanoic acid
CID 43469928
(2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid
CID 22838750
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
(2S)-2-(hexa-2,4-dienoylamino)butanedioic acid
CID 114287498
2-[[(E)-but-2-enoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 117061276
lithium;(2R)-2-acetamido-3-sulfanylpropanoic acid;hydride
CID 175290404
(2R)-2-(ethylcarbamoylamino)-3-sulfanylpropanoic acid
CID 23618356

Frequently Asked Questions

What is the IUPAC name of 2-(but-2-enoylamino)-3-sulfanylpropanoic acid?
The IUPAC name of 2-(but-2-enoylamino)-3-sulfanylpropanoic acid (CID 175605206) is 2-(but-2-enoylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(but-2-enoylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(but-2-enoylamino)-3-sulfanylpropanoic acid is CC=CC(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-(but-2-enoylamino)-3-sulfanylpropanoic acid?
The InChIKey is JPNPGEQETQFUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-2-3-6(9)8-5(4-12)7(10)11/h2-3,5,12H,4H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 2-(but-2-enoylamino)-3-sulfanylpropanoic acid?
2-(but-2-enoylamino)-3-sulfanylpropanoic acid has a molecular weight of 189.24 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-2-enoylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 175605206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).