(2S)-2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid

C24H45NO4 — CID 14728425

IUPAC(2S)-2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C24H45NO4/c1-4-5-6-13-16-21(26)17-14-11-9-7-8-10-12-15-18-23(27)25-22(24(28)29)19-20(2)3/h11,14,20-22,26H,4-10,12-13,15-19H2,1-3H3,(H,25,27)(H,28,29)/b14-11-/t21-,22+/m1/s1
InChIKeyLFYBIWUNIDWTTJ-JNNLJUPQSA-N
MW411.63 g/mol
LogP5.61
Rot. Bonds19

About (2S)-2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid (PubChem CID 14728425) has the molecular formula C24H45NO4 and a molecular weight of 411.63 g/mol. Its IUPAC name is (2S)-2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid
PubChem CID14728425
Molecular FormulaC24H45NO4
Molecular Weight411.63 g/mol
Exact Mass411.33
IUPAC Name(2S)-2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C24H45NO4/c1-4-5-6-13-16-21(26)17-14-11-9-7-8-10-12-15-18-23(27)25-22(24(28)29)19-20(2)3/h11,14,20-22,26H,4-10,12-13,15-19H2,1-3H3,(H,25,27)(H,28,29)/b14-11-/t21-,22+/m1/s1
InChIKeyLFYBIWUNIDWTTJ-JNNLJUPQSA-N
XLogP5.61
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.61
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'}

Analyze (2S)-2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 157439581
(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
CID 171116894
(Z)-12-hydroxy-N-propan-2-yloctadec-9-enamide
CID 135232048
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
[carboxy-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]methyl]-trimethylazanium
CID 123180158
(Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide
CID 87119921
(2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid
CID 172875087
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid (CID 14728425) is (2S)-2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is LFYBIWUNIDWTTJ-JNNLJUPQSA-N. The full InChI is InChI=1S/C24H45NO4/c1-4-5-6-13-16-21(26)17-14-11-9-7-8-10-12-15-18-23(27)25-22(24(28)29)19-20(2)3/h11,14,20-22,26H,4-10,12-13,15-19H2,1-3H3,(H,25,27)(H,28,29)/b14-11-/t21-,22+/m1/s1.
What are the key properties of (2S)-2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 411.63 g/mol, XLogP of 5.61, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 14728425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).