(2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]nonadec-4-enoic acid

C30H44F3NO5 — CID 123350637

IUPAC(2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]nonadec-4-enoic acid
SMILESCCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)NCCc1ccc(C(F)(F)F)cc1)[C@](C)(O)C(=O)O
InChIInChI=1S/C30H44F3NO5/c1-3-4-5-8-11-14-25(35)15-12-9-6-7-10-13-16-26(29(2,39)28(37)38)27(36)34-22-21-23-17-19-24(20-18-23)30(31,32)33/h13,16-20,26,39H,3-12,14-15,21-22H2,1-2H3,(H,34,36)(H,37,38)/t26-,29+/m1/s1
InChIKeyVSLJEAUBJGVEGG-UHSQPCAPSA-N
MW555.68 g/mol
LogP6.64
Rot. Bonds20

About (2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]nonadec-4-enoic acid

(2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]nonadec-4-enoic acid (PubChem CID 123350637) has the molecular formula C30H44F3NO5 and a molecular weight of 555.68 g/mol. Its IUPAC name is (2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]nonadec-4-enoic acid.

Molecular Properties

Compound Name(2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]nonadec-4-enoic acid
PubChem CID123350637
Molecular FormulaC30H44F3NO5
Molecular Weight555.68 g/mol
Exact Mass555.32
IUPAC Name(2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]nonadec-4-enoic acid
SMILESCCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)NCCc1ccc(C(F)(F)F)cc1)[C@](C)(O)C(=O)O
InChIInChI=1S/C30H44F3NO5/c1-3-4-5-8-11-14-25(35)15-12-9-6-7-10-13-16-26(29(2,39)28(37)38)27(36)34-22-21-23-17-19-24(20-18-23)30(31,32)33/h13,16-20,26,39H,3-12,14-15,21-22H2,1-2H3,(H,34,36)(H,37,38)/t26-,29+/m1/s1
InChIKeyVSLJEAUBJGVEGG-UHSQPCAPSA-N
XLogP6.64
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 56.64
H-Bond Donors ≤ 53
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 (2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]nonadec-4-enoic acid?
The IUPAC name of (2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]nonadec-4-enoic acid (CID 123350637) is (2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]nonadec-4-enoic acid.
What is the SMILES notation for (2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]nonadec-4-enoic acid?
The canonical SMILES for (2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]nonadec-4-enoic acid is CCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)NCCc1ccc(C(F)(F)F)cc1)[C@](C)(O)C(=O)O.
What is the InChIKey of (2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]nonadec-4-enoic acid?
The InChIKey is VSLJEAUBJGVEGG-UHSQPCAPSA-N. The full InChI is InChI=1S/C30H44F3NO5/c1-3-4-5-8-11-14-25(35)15-12-9-6-7-10-13-16-26(29(2,39)28(37)38)27(36)34-22-21-23-17-19-24(20-18-23)30(31,32)33/h13,16-20,26,39H,3-12,14-15,21-22H2,1-2H3,(H,34,36)(H,37,38)/t26-,29+/m1/s1.
What are the key properties of (2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]nonadec-4-enoic acid?
(2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]nonadec-4-enoic acid has a molecular weight of 555.68 g/mol, XLogP of 6.64, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]nonadec-4-enoic acid is sourced from PubChem (CID 123350637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).