(2R)-2-[[(E)-3-hydroxy-6-sulfanylhex-4-enoyl]amino]hexanoic acid

C12H21NO4S — CID 158506357

IUPAC(2R)-2-[[(E)-3-hydroxy-6-sulfanylhex-4-enoyl]amino]hexanoic acid
SMILESCCCC[C@@H](NC(=O)CC(O)/C=C/CS)C(=O)O
InChIInChI=1S/C12H21NO4S/c1-2-3-6-10(12(16)17)13-11(15)8-9(14)5-4-7-18/h4-5,9-10,14,18H,2-3,6-8H2,1H3,(H,13,15)(H,16,17)/b5-4+/t9?,10-/m1/s1
InChIKeyHKMXMEUVHHVGIH-VWKACCOTSA-N
MW275.37 g/mol
LogP0.98
Rot. Bonds9

About (2R)-2-[[(E)-3-hydroxy-6-sulfanylhex-4-enoyl]amino]hexanoic acid

(2R)-2-[[(E)-3-hydroxy-6-sulfanylhex-4-enoyl]amino]hexanoic acid (PubChem CID 158506357) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-hydroxy-6-sulfanylhex-4-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-3-hydroxy-6-sulfanylhex-4-enoyl]amino]hexanoic acid
PubChem CID158506357
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name(2R)-2-[[(E)-3-hydroxy-6-sulfanylhex-4-enoyl]amino]hexanoic acid
SMILESCCCC[C@@H](NC(=O)CC(O)/C=C/CS)C(=O)O
InChIInChI=1S/C12H21NO4S/c1-2-3-6-10(12(16)17)13-11(15)8-9(14)5-4-7-18/h4-5,9-10,14,18H,2-3,6-8H2,1H3,(H,13,15)(H,16,17)/b5-4+/t9?,10-/m1/s1
InChIKeyHKMXMEUVHHVGIH-VWKACCOTSA-N
XLogP0.98
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.98
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 (2R)-2-[[(E)-3-hydroxy-6-sulfanylhex-4-enoyl]amino]hexanoic acid?
The IUPAC name of (2R)-2-[[(E)-3-hydroxy-6-sulfanylhex-4-enoyl]amino]hexanoic acid (CID 158506357) is (2R)-2-[[(E)-3-hydroxy-6-sulfanylhex-4-enoyl]amino]hexanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-3-hydroxy-6-sulfanylhex-4-enoyl]amino]hexanoic acid?
The canonical SMILES for (2R)-2-[[(E)-3-hydroxy-6-sulfanylhex-4-enoyl]amino]hexanoic acid is CCCC[C@@H](NC(=O)CC(O)/C=C/CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(E)-3-hydroxy-6-sulfanylhex-4-enoyl]amino]hexanoic acid?
The InChIKey is HKMXMEUVHHVGIH-VWKACCOTSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-2-3-6-10(12(16)17)13-11(15)8-9(14)5-4-7-18/h4-5,9-10,14,18H,2-3,6-8H2,1H3,(H,13,15)(H,16,17)/b5-4+/t9?,10-/m1/s1.
What are the key properties of (2R)-2-[[(E)-3-hydroxy-6-sulfanylhex-4-enoyl]amino]hexanoic acid?
(2R)-2-[[(E)-3-hydroxy-6-sulfanylhex-4-enoyl]amino]hexanoic acid has a molecular weight of 275.37 g/mol, XLogP of 0.98, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-3-hydroxy-6-sulfanylhex-4-enoyl]amino]hexanoic acid is sourced from PubChem (CID 158506357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).