(2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoic acid

C13H23NO4S — CID 126677632

IUPAC(2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CC(O)/C=C/CCS)C(=O)O
InChIInChI=1S/C13H23NO4S/c1-2-3-7-11(13(17)18)14-12(16)9-10(15)6-4-5-8-19/h4,6,10-11,15,19H,2-3,5,7-9H2,1H3,(H,14,16)(H,17,18)/b6-4+/t10?,11-/m0/s1
InChIKeyOUPZISJOYPMJRH-WWYFXSQNSA-N
MW289.40 g/mol
LogP1.37
Rot. Bonds10

About (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoic acid

(2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoic acid (PubChem CID 126677632) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoic acid
PubChem CID126677632
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name(2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CC(O)/C=C/CCS)C(=O)O
InChIInChI=1S/C13H23NO4S/c1-2-3-7-11(13(17)18)14-12(16)9-10(15)6-4-5-8-19/h4,6,10-11,15,19H,2-3,5,7-9H2,1H3,(H,14,16)(H,17,18)/b6-4+/t10?,11-/m0/s1
InChIKeyOUPZISJOYPMJRH-WWYFXSQNSA-N
XLogP1.37
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoic acid (CID 126677632) is (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)CC(O)/C=C/CCS)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoic acid?
The InChIKey is OUPZISJOYPMJRH-WWYFXSQNSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-2-3-7-11(13(17)18)14-12(16)9-10(15)6-4-5-8-19/h4,6,10-11,15,19H,2-3,5,7-9H2,1H3,(H,14,16)(H,17,18)/b6-4+/t10?,11-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoic acid?
(2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoic acid has a molecular weight of 289.40 g/mol, XLogP of 1.37, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-hydroxy-7-sulfanylhept-4-enoyl]amino]hexanoic acid is sourced from PubChem (CID 126677632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).