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

C32H47NO10 — CID 5277607

IUPAC(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)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(OC)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C32H47NO10/c1-3-4-5-8-11-14-24(34)15-12-9-6-7-10-13-16-26(32(42,31(40)41)22-28(35)36)29(37)33-27(30(38)39)21-23-17-19-25(43-2)20-18-23/h13,16-20,26-27,42H,3-12,14-15,21-22H2,1-2H3,(H,33,37)(H,35,36)(H,38,39)(H,40,41)/b16-13+/t26-,27+,32+/m1/s1
InChIKeyMDYAASBFJXCNKY-PFGQUQPBSA-N
MW605.73 g/mol
LogP4.54
Rot. Bonds24

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

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 5277607) has the molecular formula C32H47NO10 and a molecular weight of 605.73 g/mol. Its IUPAC name is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)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-methoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
PubChem CID5277607
Molecular FormulaC32H47NO10
Molecular Weight605.73 g/mol
Exact Mass605.32
IUPAC Name(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)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(OC)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C32H47NO10/c1-3-4-5-8-11-14-24(34)15-12-9-6-7-10-13-16-26(32(42,31(40)41)22-28(35)36)29(37)33-27(30(38)39)21-23-17-19-25(43-2)20-18-23/h13,16-20,26-27,42H,3-12,14-15,21-22H2,1-2H3,(H,33,37)(H,35,36)(H,38,39)(H,40,41)/b16-13+/t26-,27+,32+/m1/s1
InChIKeyMDYAASBFJXCNKY-PFGQUQPBSA-N
XLogP4.54
TPSA187.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.73
LogP ≤ 54.54
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-methoxyphenyl)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-methoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 5277607) is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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(OC)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-methoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The InChIKey is MDYAASBFJXCNKY-PFGQUQPBSA-N. The full InChI is InChI=1S/C32H47NO10/c1-3-4-5-8-11-14-24(34)15-12-9-6-7-10-13-16-26(32(42,31(40)41)22-28(35)36)29(37)33-27(30(38)39)21-23-17-19-25(43-2)20-18-23/h13,16-20,26-27,42H,3-12,14-15,21-22H2,1-2H3,(H,33,37)(H,35,36)(H,38,39)(H,40,41)/b16-13+/t26-,27+,32+/m1/s1.
What are the key properties of (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 605.73 g/mol, XLogP of 4.54, 24 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-methoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 5277607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).