18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid

C26H47NO6 — CID 89403948

IUPAC18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid
SMILESCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C26H47NO6/c1-2-17-22(28)20-21-23(26(32)33)27-24(29)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-25(30)31/h23H,2-21H2,1H3,(H,27,29)(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeySKCKTECARRPYES-QHCPKHFHSA-N
MW469.66 g/mol
LogP6.03
Rot. Bonds24

About 18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid (PubChem CID 89403948) has the molecular formula C26H47NO6 and a molecular weight of 469.66 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid
PubChem CID89403948
Molecular FormulaC26H47NO6
Molecular Weight469.66 g/mol
Exact Mass469.34
IUPAC Name18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid
SMILESCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C26H47NO6/c1-2-17-22(28)20-21-23(26(32)33)27-24(29)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-25(30)31/h23H,2-21H2,1H3,(H,27,29)(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeySKCKTECARRPYES-QHCPKHFHSA-N
XLogP6.03
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.66
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

18-[[(1S)-1-carboxy-4-oxo-7-propoxyheptyl]amino]-18-oxooctadecanoic acid
CID 157375427
(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
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride
CID 173283992
20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid
CID 88943806

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid (CID 89403948) is 18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid is CCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid?
The InChIKey is SKCKTECARRPYES-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H47NO6/c1-2-17-22(28)20-21-23(26(32)33)27-24(29)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-25(30)31/h23H,2-21H2,1H3,(H,27,29)(H,30,31)(H,32,33)/t23-/m0/s1.
What are the key properties of 18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid?
18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid has a molecular weight of 469.66 g/mol, XLogP of 6.03, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 89403948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).