(2S)-2-(3-oxoicosanoylamino)pentanedioic acid

C25H45NO6 — CID 141231737

IUPAC(2S)-2-(3-oxoicosanoylamino)pentanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C25H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(27)20-23(28)26-22(25(31)32)18-19-24(29)30/h22H,2-20H2,1H3,(H,26,28)(H,29,30)(H,31,32)/t22-/m0/s1
InChIKeyQBNDYHNKBRPMRV-QFIPXVFZSA-N
MW455.64 g/mol
LogP5.64
Rot. Bonds23

About (2S)-2-(3-oxoicosanoylamino)pentanedioic acid

(2S)-2-(3-oxoicosanoylamino)pentanedioic acid (PubChem CID 141231737) has the molecular formula C25H45NO6 and a molecular weight of 455.64 g/mol. Its IUPAC name is (2S)-2-(3-oxoicosanoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(3-oxoicosanoylamino)pentanedioic acid
PubChem CID141231737
Molecular FormulaC25H45NO6
Molecular Weight455.64 g/mol
Exact Mass455.32
IUPAC Name(2S)-2-(3-oxoicosanoylamino)pentanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C25H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(27)20-23(28)26-22(25(31)32)18-19-24(29)30/h22H,2-20H2,1H3,(H,26,28)(H,29,30)(H,31,32)/t22-/m0/s1
InChIKeyQBNDYHNKBRPMRV-QFIPXVFZSA-N
XLogP5.64
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride
CID 173283992
2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
CID 175413316
hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid
CID 175883903
2-aminoethanol;2-(tetradecanoylamino)pentanedioic acid
CID 175329690

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-oxoicosanoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(3-oxoicosanoylamino)pentanedioic acid (CID 141231737) is (2S)-2-(3-oxoicosanoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(3-oxoicosanoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(3-oxoicosanoylamino)pentanedioic acid is CCCCCCCCCCCCCCCCCC(=O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(3-oxoicosanoylamino)pentanedioic acid?
The InChIKey is QBNDYHNKBRPMRV-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(27)20-23(28)26-22(25(31)32)18-19-24(29)30/h22H,2-20H2,1H3,(H,26,28)(H,29,30)(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-2-(3-oxoicosanoylamino)pentanedioic acid?
(2S)-2-(3-oxoicosanoylamino)pentanedioic acid has a molecular weight of 455.64 g/mol, XLogP of 5.64, 23 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-oxoicosanoylamino)pentanedioic acid is sourced from PubChem (CID 141231737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).