(2S)-5-amino-2-[[(9Z,12Z,15R,16R)-15,16-dihydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid

C23H40N2O6 — CID 101221944

IUPAC(2S)-5-amino-2-[[(9Z,12Z,15R,16R)-15,16-dihydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
SMILESCC[C@@H](O)[C@H](O)C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C23H40N2O6/c1-2-19(26)20(27)14-12-10-8-6-4-3-5-7-9-11-13-15-22(29)25-18(23(30)31)16-17-21(24)28/h4,6,10,12,18-20,26-27H,2-3,5,7-9,11,13-17H2,1H3,(H2,24,28)(H,25,29)(H,30,31)/b6-4-,12-10-/t18-,19+,20+/m0/s1
InChIKeySGWBJJCEIJQCHD-NNPZXKCGSA-N
MW440.58 g/mol
LogP2.58
Rot. Bonds19

About (2S)-5-amino-2-[[(9Z,12Z,15R,16R)-15,16-dihydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(9Z,12Z,15R,16R)-15,16-dihydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid (PubChem CID 101221944) has the molecular formula C23H40N2O6 and a molecular weight of 440.58 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(9Z,12Z,15R,16R)-15,16-dihydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(9Z,12Z,15R,16R)-15,16-dihydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
PubChem CID101221944
Molecular FormulaC23H40N2O6
Molecular Weight440.58 g/mol
Exact Mass440.29
IUPAC Name(2S)-5-amino-2-[[(9Z,12Z,15R,16R)-15,16-dihydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
SMILESCC[C@@H](O)[C@H](O)C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C23H40N2O6/c1-2-19(26)20(27)14-12-10-8-6-4-3-5-7-9-11-13-15-22(29)25-18(23(30)31)16-17-21(24)28/h4,6,10,12,18-20,26-27H,2-3,5,7-9,11,13-17H2,1H3,(H2,24,28)(H,25,29)(H,30,31)/b6-4-,12-10-/t18-,19+,20+/m0/s1
InChIKeySGWBJJCEIJQCHD-NNPZXKCGSA-N
XLogP2.58
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid
CID 20832333
(2S)-5-amino-2-[[(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
CID 100937252
5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
CID 156963106
(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
CID 171116799
(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid
CID 171116793
(9Z,12E,15S,16R)-15,16-dihydroxyoctadeca-9,12-dienoic acid
CID 51659266
5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
(2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid
CID 11445351
(2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid
CID 11227734
(2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
CID 11411342
(2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
CID 11388362

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(9Z,12Z,15R,16R)-15,16-dihydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(9Z,12Z,15R,16R)-15,16-dihydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid (CID 101221944) is (2S)-5-amino-2-[[(9Z,12Z,15R,16R)-15,16-dihydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(9Z,12Z,15R,16R)-15,16-dihydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(9Z,12Z,15R,16R)-15,16-dihydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid is CC[C@@H](O)[C@H](O)C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(9Z,12Z,15R,16R)-15,16-dihydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid?
The InChIKey is SGWBJJCEIJQCHD-NNPZXKCGSA-N. The full InChI is InChI=1S/C23H40N2O6/c1-2-19(26)20(27)14-12-10-8-6-4-3-5-7-9-11-13-15-22(29)25-18(23(30)31)16-17-21(24)28/h4,6,10,12,18-20,26-27H,2-3,5,7-9,11,13-17H2,1H3,(H2,24,28)(H,25,29)(H,30,31)/b6-4-,12-10-/t18-,19+,20+/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(9Z,12Z,15R,16R)-15,16-dihydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(9Z,12Z,15R,16R)-15,16-dihydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid has a molecular weight of 440.58 g/mol, XLogP of 2.58, 19 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(9Z,12Z,15R,16R)-15,16-dihydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101221944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).