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

C32H41NO4S — CID 57402285

IUPAC(2R)-2-[[2-(phenoxymethyl)benzoyl]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)c1ccccc1COc1ccccc1)C(=O)O
InChIInChI=1S/C32H41NO4S/c1-24(2)12-10-13-25(3)14-11-15-26(4)20-21-38-23-30(32(35)36)33-31(34)29-19-9-8-16-27(29)22-37-28-17-6-5-7-18-28/h5-9,12,14,16-20,30H,10-11,13,15,21-23H2,1-4H3,(H,33,34)(H,35,36)/b25-14+,26-20+/t30-/m0/s1
InChIKeyCFHCKZRKVAUXAB-DBZIORCRSA-N
MW535.75 g/mol
LogP7.60
Rot. Bonds16

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

(2R)-2-[[2-(phenoxymethyl)benzoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 57402285) has the molecular formula C32H41NO4S and a molecular weight of 535.75 g/mol. Its IUPAC name is (2R)-2-[[2-(phenoxymethyl)benzoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(phenoxymethyl)benzoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
PubChem CID57402285
Molecular FormulaC32H41NO4S
Molecular Weight535.75 g/mol
Exact Mass535.28
IUPAC Name(2R)-2-[[2-(phenoxymethyl)benzoyl]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)c1ccccc1COc1ccccc1)C(=O)O
InChIInChI=1S/C32H41NO4S/c1-24(2)12-10-13-25(3)14-11-15-26(4)20-21-38-23-30(32(35)36)33-31(34)29-19-9-8-16-27(29)22-37-28-17-6-5-7-18-28/h5-9,12,14,16-20,30H,10-11,13,15,21-23H2,1-4H3,(H,33,34)(H,35,36)/b25-14+,26-20+/t30-/m0/s1
InChIKeyCFHCKZRKVAUXAB-DBZIORCRSA-N
XLogP7.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.75
LogP ≤ 57.60
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'}

Analyze (2R)-2-[[2-(phenoxymethyl)benzoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(phenoxymethyl)benzoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[2-(phenoxymethyl)benzoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 57402285) is (2R)-2-[[2-(phenoxymethyl)benzoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[2-(phenoxymethyl)benzoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[2-(phenoxymethyl)benzoyl]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)c1ccccc1COc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(phenoxymethyl)benzoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The InChIKey is CFHCKZRKVAUXAB-DBZIORCRSA-N. The full InChI is InChI=1S/C32H41NO4S/c1-24(2)12-10-13-25(3)14-11-15-26(4)20-21-38-23-30(32(35)36)33-31(34)29-19-9-8-16-27(29)22-37-28-17-6-5-7-18-28/h5-9,12,14,16-20,30H,10-11,13,15,21-23H2,1-4H3,(H,33,34)(H,35,36)/b25-14+,26-20+/t30-/m0/s1.
What are the key properties of (2R)-2-[[2-(phenoxymethyl)benzoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
(2R)-2-[[2-(phenoxymethyl)benzoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 535.75 g/mol, XLogP of 7.60, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(phenoxymethyl)benzoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 57402285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).