(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

C38H51NO10 — CID 5277595

IUPAC(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
SMILESCCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C38H51NO10/c1-2-3-4-7-13-18-30(40)19-14-8-5-6-9-15-20-32(38(48,37(46)47)26-34(41)42)35(43)39-33(36(44)45)25-28-21-23-31(24-22-28)49-27-29-16-11-10-12-17-29/h10-12,15-17,20-24,32-33,48H,2-9,13-14,18-19,25-27H2,1H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b20-15+/t32-,33+,38+/m1/s1
InChIKeyJZYQUPXSMQNKDY-MAOLKMFQSA-N
MW681.82 g/mol
LogP6.11
Rot. Bonds26

About (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 5277595) has the molecular formula C38H51NO10 and a molecular weight of 681.82 g/mol. Its IUPAC name is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
PubChem CID5277595
Molecular FormulaC38H51NO10
Molecular Weight681.82 g/mol
Exact Mass681.35
IUPAC Name(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
SMILESCCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C38H51NO10/c1-2-3-4-7-13-18-30(40)19-14-8-5-6-9-15-20-32(38(48,37(46)47)26-34(41)42)35(43)39-33(36(44)45)25-28-21-23-31(24-22-28)49-27-29-16-11-10-12-17-29/h10-12,15-17,20-24,32-33,48H,2-9,13-14,18-19,25-27H2,1H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b20-15+/t32-,33+,38+/m1/s1
InChIKeyJZYQUPXSMQNKDY-MAOLKMFQSA-N
XLogP6.11
TPSA187.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 56.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The IUPAC name of (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 5277595) is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.
What is the SMILES notation for (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The canonical SMILES for (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The InChIKey is JZYQUPXSMQNKDY-MAOLKMFQSA-N. The full InChI is InChI=1S/C38H51NO10/c1-2-3-4-7-13-18-30(40)19-14-8-5-6-9-15-20-32(38(48,37(46)47)26-34(41)42)35(43)39-33(36(44)45)25-28-21-23-31(24-22-28)49-27-29-16-11-10-12-17-29/h10-12,15-17,20-24,32-33,48H,2-9,13-14,18-19,25-27H2,1H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b20-15+/t32-,33+,38+/m1/s1.
What are the key properties of (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 681.82 g/mol, XLogP of 6.11, 26 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 5277595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).