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

C34H51NO10 — CID 5277605

IUPAC(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-propoxyphenyl)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(OCCC)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C34H51NO10/c1-3-5-6-9-12-15-26(36)16-13-10-7-8-11-14-17-28(34(44,33(42)43)24-30(37)38)31(39)35-29(32(40)41)23-25-18-20-27(21-19-25)45-22-4-2/h14,17-21,28-29,44H,3-13,15-16,22-24H2,1-2H3,(H,35,39)(H,37,38)(H,40,41)(H,42,43)/b17-14+/t28-,29+,34+/m1/s1
InChIKeyCULQPFFSGGWWDX-NHHUHZJASA-N
MW633.78 g/mol
LogP5.32
Rot. Bonds26

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

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-propoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 5277605) has the molecular formula C34H51NO10 and a molecular weight of 633.78 g/mol. Its IUPAC name is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-propoxyphenyl)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-propoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
PubChem CID5277605
Molecular FormulaC34H51NO10
Molecular Weight633.78 g/mol
Exact Mass633.35
IUPAC Name(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-propoxyphenyl)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(OCCC)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C34H51NO10/c1-3-5-6-9-12-15-26(36)16-13-10-7-8-11-14-17-28(34(44,33(42)43)24-30(37)38)31(39)35-29(32(40)41)23-25-18-20-27(21-19-25)45-22-4-2/h14,17-21,28-29,44H,3-13,15-16,22-24H2,1-2H3,(H,35,39)(H,37,38)(H,40,41)(H,42,43)/b17-14+/t28-,29+,34+/m1/s1
InChIKeyCULQPFFSGGWWDX-NHHUHZJASA-N
XLogP5.32
TPSA187.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.78
LogP ≤ 55.32
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-propoxyphenyl)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-propoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 5277605) is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-propoxyphenyl)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-propoxyphenyl)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-propoxyphenyl)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(OCCC)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-propoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The InChIKey is CULQPFFSGGWWDX-NHHUHZJASA-N. The full InChI is InChI=1S/C34H51NO10/c1-3-5-6-9-12-15-26(36)16-13-10-7-8-11-14-17-28(34(44,33(42)43)24-30(37)38)31(39)35-29(32(40)41)23-25-18-20-27(21-19-25)45-22-4-2/h14,17-21,28-29,44H,3-13,15-16,22-24H2,1-2H3,(H,35,39)(H,37,38)(H,40,41)(H,42,43)/b17-14+/t28-,29+,34+/m1/s1.
What are the key properties of (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-propoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-propoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 633.78 g/mol, XLogP of 5.32, 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-propoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 5277605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).