(2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid

C15H19NO4S — CID 163123713

IUPAC(2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid
SMILESC/C=C/C=C\C(=O)N[C@@H](CSC(=O)/C=C\C=C\C)C(=O)O
InChIInChI=1S/C15H19NO4S/c1-3-5-7-9-13(17)16-12(15(19)20)11-21-14(18)10-8-6-4-2/h3-10,12H,11H2,1-2H3,(H,16,17)(H,19,20)/b5-3+,6-4+,9-7-,10-8-/t12-/m0/s1
InChIKeyCLLGOQVRTAPAPN-QBUJVCQNSA-N
MW309.39 g/mol
LogP2.08
Rot. Bonds8

About (2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid

(2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid (PubChem CID 163123713) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid
PubChem CID163123713
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid
SMILESC/C=C/C=C\C(=O)N[C@@H](CSC(=O)/C=C\C=C\C)C(=O)O
InChIInChI=1S/C15H19NO4S/c1-3-5-7-9-13(17)16-12(15(19)20)11-21-14(18)10-8-6-4-2/h3-10,12H,11H2,1-2H3,(H,16,17)(H,19,20)/b5-3+,6-4+,9-7-,10-8-/t12-/m0/s1
InChIKeyCLLGOQVRTAPAPN-QBUJVCQNSA-N
XLogP2.08
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(hexa-2,4-dienoylamino)butanedioic acid
CID 114287498
(2S)-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 114004624
(2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid
CID 129026297
(2S)-5-ethoxy-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-oxopentanoic acid
CID 107039208
N-butan-2-ylhexa-2,4-dienamide
CID 76545623
methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate
CID 43407051
2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3,3-dimethylbutanoic acid
CID 43467877
(2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid
CID 61132393
(2R)-2-(hexa-2,4-dienoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894210
2-(but-2-enoylamino)-3-sulfanylpropanoic acid
CID 175605206
2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid
CID 24699814
N-(4-hydroxybutan-2-yl)hexa-2,4-dienamide
CID 115283586

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid (CID 163123713) is (2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid is C/C=C/C=C\C(=O)N[C@@H](CSC(=O)/C=C\C=C\C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid?
The InChIKey is CLLGOQVRTAPAPN-QBUJVCQNSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-3-5-7-9-13(17)16-12(15(19)20)11-21-14(18)10-8-6-4-2/h3-10,12H,11H2,1-2H3,(H,16,17)(H,19,20)/b5-3+,6-4+,9-7-,10-8-/t12-/m0/s1.
What are the key properties of (2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid?
(2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid is sourced from PubChem (CID 163123713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).