(2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid

C24H45NO4 — CID 172875087

IUPAC(2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCCCCCC/C=C\CCCCCCCCO)C(=O)O
InChIInChI=1S/C24H45NO4/c1-21(2)20-22(24(28)29)25-23(27)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-26/h3-4,21-22,26H,5-20H2,1-2H3,(H,25,27)(H,28,29)/b4-3-/t22-/m0/s1
InChIKeyGIKMMUHIVFGOLN-BNOLWBGWSA-N
MW411.63 g/mol
LogP5.61
Rot. Bonds20

About (2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid (PubChem CID 172875087) has the molecular formula C24H45NO4 and a molecular weight of 411.63 g/mol. Its IUPAC name is (2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid
PubChem CID172875087
Molecular FormulaC24H45NO4
Molecular Weight411.63 g/mol
Exact Mass411.33
IUPAC Name(2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCCCCCC/C=C\CCCCCCCCO)C(=O)O
InChIInChI=1S/C24H45NO4/c1-21(2)20-22(24(28)29)25-23(27)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-26/h3-4,21-22,26H,5-20H2,1-2H3,(H,25,27)(H,28,29)/b4-3-/t22-/m0/s1
InChIKeyGIKMMUHIVFGOLN-BNOLWBGWSA-N
XLogP5.61
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
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)-18-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
(2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid
CID 10542049
(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
(2S)-2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid
CID 14728425
2-[[(Z)-11-hydroxyundec-8-enoyl]amino]butanedioic acid
CID 89058879
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
(2S)-4-methyl-2-(oct-7-ynoylamino)pentanoic acid
CID 139251442
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
(7Z,10Z,13Z,16Z,19Z)-N-(5-methyl-2-oxohexan-3-yl)docosa-7,10,13,16,19-pentaenamide
CID 129181068

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid (CID 172875087) is (2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CCCCCCC/C=C\CCCCCCCCO)C(=O)O.
What is the InChIKey of (2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is GIKMMUHIVFGOLN-BNOLWBGWSA-N. The full InChI is InChI=1S/C24H45NO4/c1-21(2)20-22(24(28)29)25-23(27)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-26/h3-4,21-22,26H,5-20H2,1-2H3,(H,25,27)(H,28,29)/b4-3-/t22-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 411.63 g/mol, XLogP of 5.61, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 172875087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).