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

C32H47NO9 — CID 6320789

IUPAC(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-methylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
SMILESCCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C32H47NO9/c1-3-4-5-8-11-14-25(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)21-24-19-17-23(2)18-20-24/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)/t26-,27+,32+/m1/s1
InChIKeyABXFGZGCHQADKM-CUJVHAHTSA-N
MW589.73 g/mol
LogP4.84
Rot. Bonds23

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

(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-methylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 6320789) has the molecular formula C32H47NO9 and a molecular weight of 589.73 g/mol. Its IUPAC name is (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-methylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-methylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
PubChem CID6320789
Molecular FormulaC32H47NO9
Molecular Weight589.73 g/mol
Exact Mass589.33
IUPAC Name(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-methylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
SMILESCCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C32H47NO9/c1-3-4-5-8-11-14-25(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)21-24-19-17-23(2)18-20-24/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)/t26-,27+,32+/m1/s1
InChIKeyABXFGZGCHQADKM-CUJVHAHTSA-N
XLogP4.84
TPSA178.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.73
LogP ≤ 54.84
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-methylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The IUPAC name of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-methylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 6320789) is (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-methylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.
What is the SMILES notation for (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-methylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The canonical SMILES for (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-methylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is CCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-methylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The InChIKey is ABXFGZGCHQADKM-CUJVHAHTSA-N. The full InChI is InChI=1S/C32H47NO9/c1-3-4-5-8-11-14-25(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)21-24-19-17-23(2)18-20-24/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)/t26-,27+,32+/m1/s1.
What are the key properties of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-methylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-methylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 589.73 g/mol, XLogP of 4.84, 23 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-methylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 6320789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).