(E)-4-[[(1S)-1-carboxy-2-(3,4-dimethoxyphenyl)ethyl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid

C33H51NO8 — CID 163791265

IUPAC(E)-4-[[(1S)-1-carboxy-2-(3,4-dimethoxyphenyl)ethyl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid
SMILESCCCCCCCC(=O)CCCCCC/C=C/C(C(=O)N[C@@H](Cc1ccc(OC)c(OC)c1)C(=O)O)C(C)CC(=O)O
InChIInChI=1S/C33H51NO8/c1-5-6-7-10-13-16-26(35)17-14-11-8-9-12-15-18-27(24(2)21-31(36)37)32(38)34-28(33(39)40)22-25-19-20-29(41-3)30(23-25)42-4/h15,18-20,23-24,27-28H,5-14,16-17,21-22H2,1-4H3,(H,34,38)(H,36,37)(H,39,40)/b18-15+/t24?,27?,28-/m0/s1
InChIKeyMWYUEMSAECUKLT-KKIXSHDWSA-N
MW589.77 g/mol
LogP6.37
Rot. Bonds24

About (E)-4-[[(1S)-1-carboxy-2-(3,4-dimethoxyphenyl)ethyl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid

(E)-4-[[(1S)-1-carboxy-2-(3,4-dimethoxyphenyl)ethyl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid (PubChem CID 163791265) has the molecular formula C33H51NO8 and a molecular weight of 589.77 g/mol. Its IUPAC name is (E)-4-[[(1S)-1-carboxy-2-(3,4-dimethoxyphenyl)ethyl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(1S)-1-carboxy-2-(3,4-dimethoxyphenyl)ethyl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid
PubChem CID163791265
Molecular FormulaC33H51NO8
Molecular Weight589.77 g/mol
Exact Mass589.36
IUPAC Name(E)-4-[[(1S)-1-carboxy-2-(3,4-dimethoxyphenyl)ethyl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid
SMILESCCCCCCCC(=O)CCCCCC/C=C/C(C(=O)N[C@@H](Cc1ccc(OC)c(OC)c1)C(=O)O)C(C)CC(=O)O
InChIInChI=1S/C33H51NO8/c1-5-6-7-10-13-16-26(35)17-14-11-8-9-12-15-18-27(24(2)21-31(36)37)32(38)34-28(33(39)40)22-25-19-20-29(41-3)30(23-25)42-4/h15,18-20,23-24,27-28H,5-14,16-17,21-22H2,1-4H3,(H,34,38)(H,36,37)(H,39,40)/b18-15+/t24?,27?,28-/m0/s1
InChIKeyMWYUEMSAECUKLT-KKIXSHDWSA-N
XLogP6.37
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.77
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-cyclohexyloxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid
CID 154558646
(2R)-2-[(E)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid
CID 71017939
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(4-methoxyphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320813
(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
2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxo-13-phenyltridec-3-en-2-yl]butanedioic acid
CID 142986545
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid
CID 171116762
2-[(E)-1-[[1-carboxy-2-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 20842644
2-[(E)-1-[[1-carboxy-2-[4-(4-methylpentyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 21158409
(E,3S,4S)-4-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]carbamoyl]-3-hydroxy-3-methyl-13-oxoicos-5-enoic acid
CID 58696495
(2S)-2-[(E,2R)-1-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 135707719
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 5277599

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(1S)-1-carboxy-2-(3,4-dimethoxyphenyl)ethyl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid?
The IUPAC name of (E)-4-[[(1S)-1-carboxy-2-(3,4-dimethoxyphenyl)ethyl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid (CID 163791265) is (E)-4-[[(1S)-1-carboxy-2-(3,4-dimethoxyphenyl)ethyl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid.
What is the SMILES notation for (E)-4-[[(1S)-1-carboxy-2-(3,4-dimethoxyphenyl)ethyl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid?
The canonical SMILES for (E)-4-[[(1S)-1-carboxy-2-(3,4-dimethoxyphenyl)ethyl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid is CCCCCCCC(=O)CCCCCC/C=C/C(C(=O)N[C@@H](Cc1ccc(OC)c(OC)c1)C(=O)O)C(C)CC(=O)O.
What is the InChIKey of (E)-4-[[(1S)-1-carboxy-2-(3,4-dimethoxyphenyl)ethyl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid?
The InChIKey is MWYUEMSAECUKLT-KKIXSHDWSA-N. The full InChI is InChI=1S/C33H51NO8/c1-5-6-7-10-13-16-26(35)17-14-11-8-9-12-15-18-27(24(2)21-31(36)37)32(38)34-28(33(39)40)22-25-19-20-29(41-3)30(23-25)42-4/h15,18-20,23-24,27-28H,5-14,16-17,21-22H2,1-4H3,(H,34,38)(H,36,37)(H,39,40)/b18-15+/t24?,27?,28-/m0/s1.
What are the key properties of (E)-4-[[(1S)-1-carboxy-2-(3,4-dimethoxyphenyl)ethyl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid?
(E)-4-[[(1S)-1-carboxy-2-(3,4-dimethoxyphenyl)ethyl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid has a molecular weight of 589.77 g/mol, XLogP of 6.37, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(1S)-1-carboxy-2-(3,4-dimethoxyphenyl)ethyl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid is sourced from PubChem (CID 163791265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).