(2R)-2-[(4-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C31H39NO4S — CID 57395266

IUPAC(2R)-2-[(4-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C31H39NO4S/c1-23(2)10-8-11-24(3)12-9-13-25(4)20-21-37-22-29(31(34)35)32-30(33)26-16-18-28(19-17-26)36-27-14-6-5-7-15-27/h5-7,10,12,14-20,29H,8-9,11,13,21-22H2,1-4H3,(H,32,33)(H,34,35)/b24-12+,25-20+/t29-/m0/s1
InChIKeyZQKYDWGMDALSOQ-YRLAADBYSA-N
MW521.72 g/mol
LogP7.81
Rot. Bonds15

About (2R)-2-[(4-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

(2R)-2-[(4-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 57395266) has the molecular formula C31H39NO4S and a molecular weight of 521.72 g/mol. Its IUPAC name is (2R)-2-[(4-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
PubChem CID57395266
Molecular FormulaC31H39NO4S
Molecular Weight521.72 g/mol
Exact Mass521.26
IUPAC Name(2R)-2-[(4-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C31H39NO4S/c1-23(2)10-8-11-24(3)12-9-13-25(4)20-21-37-22-29(31(34)35)32-30(33)26-16-18-28(19-17-26)36-27-14-6-5-7-15-27/h5-7,10,12,14-20,29H,8-9,11,13,21-22H2,1-4H3,(H,32,33)(H,34,35)/b24-12+,25-20+/t29-/m0/s1
InChIKeyZQKYDWGMDALSOQ-YRLAADBYSA-N
XLogP7.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(4-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 57395266) is (2R)-2-[(4-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(4-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(4-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The InChIKey is ZQKYDWGMDALSOQ-YRLAADBYSA-N. The full InChI is InChI=1S/C31H39NO4S/c1-23(2)10-8-11-24(3)12-9-13-25(4)20-21-37-22-29(31(34)35)32-30(33)26-16-18-28(19-17-26)36-27-14-6-5-7-15-27/h5-7,10,12,14-20,29H,8-9,11,13,21-22H2,1-4H3,(H,32,33)(H,34,35)/b24-12+,25-20+/t29-/m0/s1.
What are the key properties of (2R)-2-[(4-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
(2R)-2-[(4-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 521.72 g/mol, XLogP of 7.81, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 57395266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).