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

C32H41NO4S — CID 45114038

IUPAC(2R)-2-[methyl-(2-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](C(=O)O)N(C)C(=O)c1ccccc1Oc1ccccc1
InChIInChI=1S/C32H41NO4S/c1-24(2)13-11-14-25(3)15-12-16-26(4)21-22-38-23-29(32(35)36)33(5)31(34)28-19-9-10-20-30(28)37-27-17-7-6-8-18-27/h6-10,13,15,17-21,29H,11-12,14,16,22-23H2,1-5H3,(H,35,36)/b25-15+,26-21+/t29-/m0/s1
InChIKeyYZDQNINSCSKGTL-ZAUHYAHVSA-N
MW535.75 g/mol
LogP8.16
Rot. Bonds15

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

(2R)-2-[methyl-(2-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 45114038) has the molecular formula C32H41NO4S and a molecular weight of 535.75 g/mol. Its IUPAC name is (2R)-2-[methyl-(2-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[methyl-(2-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
PubChem CID45114038
Molecular FormulaC32H41NO4S
Molecular Weight535.75 g/mol
Exact Mass535.28
IUPAC Name(2R)-2-[methyl-(2-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](C(=O)O)N(C)C(=O)c1ccccc1Oc1ccccc1
InChIInChI=1S/C32H41NO4S/c1-24(2)13-11-14-25(3)15-12-16-26(4)21-22-38-23-29(32(35)36)33(5)31(34)28-19-9-10-20-30(28)37-27-17-7-6-8-18-27/h6-10,13,15,17-21,29H,11-12,14,16,22-23H2,1-5H3,(H,35,36)/b25-15+,26-21+/t29-/m0/s1
InChIKeyYZDQNINSCSKGTL-ZAUHYAHVSA-N
XLogP8.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.75
LogP ≤ 58.16
H-Bond Donors ≤ 51
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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Related Compounds

Terephthalamide scaffold, 29
CID 11419664
(2R)-3-[(2E)-6-methyl-3-[2-(4-phenylphenyl)ethyl]hepta-2,5-dienyl]sulfanyl-2-[(2-phenoxybenzoyl)amino]propanoic acid
CID 57395265
(2R,4R)-3-[4-(2-methoxyphenyl)benzoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 145957346
2-[(Dicyclohexylamino)carbonyl]phenyl acetate
CID 2993116
4H-Thiazolidinecarboxylic acid, 2-(2-(acetyloxy)phenyl)-3-(3-(acetylthio)-1-oxopropyl)-
CID 3058352
Salmisteine
CID 9905347
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-ethoxy-N-(2-fluorobenzyl)benzamide
CID 16013248
2-(Phenoxathiine-4-carbonylamino)propanoic acid
CID 336746
(1-Amino-1-oxopropan-2-yl) 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 3606604
Pop-3MB
CID 25230392
Bz(2-OPh)-Cys((E,E)-farnesyl)((E,E)-farnesyl)-OH
CID 42612658
(2R)-2-(dibenzofuran-4-carbonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 57391823

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[methyl-(2-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[methyl-(2-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 45114038) is (2R)-2-[methyl-(2-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[methyl-(2-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[methyl-(2-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](C(=O)O)N(C)C(=O)c1ccccc1Oc1ccccc1.
What is the InChIKey of (2R)-2-[methyl-(2-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The InChIKey is YZDQNINSCSKGTL-ZAUHYAHVSA-N. The full InChI is InChI=1S/C32H41NO4S/c1-24(2)13-11-14-25(3)15-12-16-26(4)21-22-38-23-29(32(35)36)33(5)31(34)28-19-9-10-20-30(28)37-27-17-7-6-8-18-27/h6-10,13,15,17-21,29H,11-12,14,16,22-23H2,1-5H3,(H,35,36)/b25-15+,26-21+/t29-/m0/s1.
What are the key properties of (2R)-2-[methyl-(2-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
(2R)-2-[methyl-(2-phenoxybenzoyl)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 8.16, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[methyl-(2-phenoxybenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 45114038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).