(2S,3S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoic acid

C24H43NO3 — CID 102584102

IUPAC(2S,3S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C24H43NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h9-10,12-13,21,23H,4-8,11,14-20H2,1-3H3,(H,25,26)(H,27,28)/b10-9-,13-12-/t21-,23-/m0/s1
InChIKeyNLHYAAGTDKOGDG-PHOXAGLOSA-N
MW393.61 g/mol
LogP6.42
Rot. Bonds18

About (2S,3S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoic acid (PubChem CID 102584102) has the molecular formula C24H43NO3 and a molecular weight of 393.61 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoic acid
PubChem CID102584102
Molecular FormulaC24H43NO3
Molecular Weight393.61 g/mol
Exact Mass393.32
IUPAC Name(2S,3S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C24H43NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h9-10,12-13,21,23H,4-8,11,14-20H2,1-3H3,(H,25,26)(H,27,28)/b10-9-,13-12-/t21-,23-/m0/s1
InChIKeyNLHYAAGTDKOGDG-PHOXAGLOSA-N
XLogP6.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.61
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
(-)-JA-L-Ile
CID 5497150
N-oleoyl isoleucine
CID 52922065
N-Oleoyl glutamine
CID 52922072
N-arachidonoyl alanine
CID 40846579
Potassium Cocoyl Glycinate
CID 168006456
Glutamic acid linoleamide
CID 6444189
13-n-Heptanamidotridec-8(Z)-enoic acid
CID 44235171
14-(n-Hexylamino)-14-oxotetradec-8(Z)-enoic acid
CID 44235175
2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid
CID 66556285

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoic acid (CID 102584102) is (2S,3S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoic acid?
The InChIKey is NLHYAAGTDKOGDG-PHOXAGLOSA-N. The full InChI is InChI=1S/C24H43NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h9-10,12-13,21,23H,4-8,11,14-20H2,1-3H3,(H,25,26)(H,27,28)/b10-9-,13-12-/t21-,23-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoic acid has a molecular weight of 393.61 g/mol, XLogP of 6.42, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoic acid is sourced from PubChem (CID 102584102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).