(2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid

C23H44N2O3 — CID 87997195

IUPAC(2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCN)C(=O)O
InChIInChI=1S/C23H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(26)25-21(23(27)28)18-17-20-24/h9-10,21H,2-8,11-20,24H2,1H3,(H,25,26)(H,27,28)/b10-9-/t21-/m0/s1
InChIKeyTUILUNYVOJGATE-YUQDSPFASA-N
MW396.62 g/mol
LogP5.33
Rot. Bonds20

About (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid

(2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid (PubChem CID 87997195) has the molecular formula C23H44N2O3 and a molecular weight of 396.62 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
PubChem CID87997195
Molecular FormulaC23H44N2O3
Molecular Weight396.62 g/mol
Exact Mass396.34
IUPAC Name(2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCN)C(=O)O
InChIInChI=1S/C23H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(26)25-21(23(27)28)18-17-20-24/h9-10,21H,2-8,11-20,24H2,1H3,(H,25,26)(H,27,28)/b10-9-/t21-/m0/s1
InChIKeyTUILUNYVOJGATE-YUQDSPFASA-N
XLogP5.33
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Oleoylglycine
CID 6436908
N-Linoleoyl glycine
CID 6433346
N-oleoyl leucine
CID 52922067
N-Oleoyl-L-Serine
CID 44190514
N-arachidonoyl alanine
CID 40846579
Oleamidopropyl Betaine
CID 6436555
N-oleoyl isoleucine
CID 52922065
N-Oleoyl glutamine
CID 52922072
N-oleoyl methionine
CID 6437024
N-Oleoyl asparagine
CID 52922080
Potassium Cocoyl Glycinate
CID 168006456
Glutamic acid linoleamide
CID 6444189

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid (CID 87997195) is (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCN)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid?
The InChIKey is TUILUNYVOJGATE-YUQDSPFASA-N. The full InChI is InChI=1S/C23H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(26)25-21(23(27)28)18-17-20-24/h9-10,21H,2-8,11-20,24H2,1H3,(H,25,26)(H,27,28)/b10-9-/t21-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid?
(2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid has a molecular weight of 396.62 g/mol, XLogP of 5.33, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid is sourced from PubChem (CID 87997195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).