(2S,3S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]-2-hydroxy-2-methyl-12-oxononadec-4-enoic acid

C29H44ClNO5 — CID 123725331

IUPAC(2S,3S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]-2-hydroxy-2-methyl-12-oxononadec-4-enoic acid
SMILESCCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)NCCc1ccc(Cl)cc1)[C@](C)(O)C(=O)O
InChIInChI=1S/C29H44ClNO5/c1-3-4-5-8-11-14-25(32)15-12-9-6-7-10-13-16-26(29(2,36)28(34)35)27(33)31-22-21-23-17-19-24(30)20-18-23/h13,16-20,26,36H,3-12,14-15,21-22H2,1-2H3,(H,31,33)(H,34,35)/t26-,29+/m1/s1
InChIKeyQUUCTSDQONEFHU-UHSQPCAPSA-N
MW522.13 g/mol
LogP6.28
Rot. Bonds20

About (2S,3S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]-2-hydroxy-2-methyl-12-oxononadec-4-enoic acid

(2S,3S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]-2-hydroxy-2-methyl-12-oxononadec-4-enoic acid (PubChem CID 123725331) has the molecular formula C29H44ClNO5 and a molecular weight of 522.13 g/mol. Its IUPAC name is (2S,3S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]-2-hydroxy-2-methyl-12-oxononadec-4-enoic acid.

Molecular Properties

Compound Name(2S,3S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]-2-hydroxy-2-methyl-12-oxononadec-4-enoic acid
PubChem CID123725331
Molecular FormulaC29H44ClNO5
Molecular Weight522.13 g/mol
Exact Mass521.29
IUPAC Name(2S,3S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]-2-hydroxy-2-methyl-12-oxononadec-4-enoic acid
SMILESCCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)NCCc1ccc(Cl)cc1)[C@](C)(O)C(=O)O
InChIInChI=1S/C29H44ClNO5/c1-3-4-5-8-11-14-25(32)15-12-9-6-7-10-13-16-26(29(2,36)28(34)35)27(33)31-22-21-23-17-19-24(30)20-18-23/h13,16-20,26,36H,3-12,14-15,21-22H2,1-2H3,(H,31,33)(H,34,35)/t26-,29+/m1/s1
InChIKeyQUUCTSDQONEFHU-UHSQPCAPSA-N
XLogP6.28
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.13
LogP ≤ 56.28
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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Related Compounds

(2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-(4-prop-2-enoxyphenyl)ethylcarbamoyl]nonadec-4-enoic acid
CID 123838391
CID 58329783
CID 58329783
CID 58329811
CID 58329811
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-chlorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 58696475
2-[(E)-1-[[1-carboxy-2-[4-(4-methylpentyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 21158409
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-methylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320789
2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 44593985
(2S)-2-[(E,2S)-1-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 118263492
(9Z,12Z)-N-(2-phenylethyl)octadeca-9,12-dienamide
CID 162516977
CID 58329784
CID 58329784
(E,2S,3S)-2-hydroxy-3-[[(2S)-1-(2-hydroxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
CID 118263528
2-hydroxy-2-[(E)-1-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid
CID 10698909

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]-2-hydroxy-2-methyl-12-oxononadec-4-enoic acid?
The IUPAC name of (2S,3S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]-2-hydroxy-2-methyl-12-oxononadec-4-enoic acid (CID 123725331) is (2S,3S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]-2-hydroxy-2-methyl-12-oxononadec-4-enoic acid.
What is the SMILES notation for (2S,3S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]-2-hydroxy-2-methyl-12-oxononadec-4-enoic acid?
The canonical SMILES for (2S,3S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]-2-hydroxy-2-methyl-12-oxononadec-4-enoic acid is CCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)NCCc1ccc(Cl)cc1)[C@](C)(O)C(=O)O.
What is the InChIKey of (2S,3S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]-2-hydroxy-2-methyl-12-oxononadec-4-enoic acid?
The InChIKey is QUUCTSDQONEFHU-UHSQPCAPSA-N. The full InChI is InChI=1S/C29H44ClNO5/c1-3-4-5-8-11-14-25(32)15-12-9-6-7-10-13-16-26(29(2,36)28(34)35)27(33)31-22-21-23-17-19-24(30)20-18-23/h13,16-20,26,36H,3-12,14-15,21-22H2,1-2H3,(H,31,33)(H,34,35)/t26-,29+/m1/s1.
What are the key properties of (2S,3S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]-2-hydroxy-2-methyl-12-oxononadec-4-enoic acid?
(2S,3S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]-2-hydroxy-2-methyl-12-oxononadec-4-enoic acid has a molecular weight of 522.13 g/mol, XLogP of 6.28, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]-2-hydroxy-2-methyl-12-oxononadec-4-enoic acid is sourced from PubChem (CID 123725331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).