18-[[(1S)-1-carboxy-4-oxo-7-propoxyheptyl]amino]-18-oxooctadecanoic acid

C29H53NO7 — CID 157375427

IUPAC18-[[(1S)-1-carboxy-4-oxo-7-propoxyheptyl]amino]-18-oxooctadecanoic acid
SMILESCCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C29H53NO7/c1-2-23-37-24-17-18-25(31)21-22-26(29(35)36)30-27(32)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-28(33)34/h26H,2-24H2,1H3,(H,30,32)(H,33,34)(H,35,36)/t26-/m0/s1
InChIKeyXMSFTRRMIYPKMR-SANMLTNESA-N
MW527.74 g/mol
LogP6.44
Rot. Bonds28

About 18-[[(1S)-1-carboxy-4-oxo-7-propoxyheptyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-1-carboxy-4-oxo-7-propoxyheptyl]amino]-18-oxooctadecanoic acid (PubChem CID 157375427) has the molecular formula C29H53NO7 and a molecular weight of 527.74 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-oxo-7-propoxyheptyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[(1S)-1-carboxy-4-oxo-7-propoxyheptyl]amino]-18-oxooctadecanoic acid
PubChem CID157375427
Molecular FormulaC29H53NO7
Molecular Weight527.74 g/mol
Exact Mass527.38
IUPAC Name18-[[(1S)-1-carboxy-4-oxo-7-propoxyheptyl]amino]-18-oxooctadecanoic acid
SMILESCCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C29H53NO7/c1-2-23-37-24-17-18-25(31)21-22-26(29(35)36)30-27(32)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-28(33)34/h26H,2-24H2,1H3,(H,30,32)(H,33,34)(H,35,36)/t26-/m0/s1
InChIKeyXMSFTRRMIYPKMR-SANMLTNESA-N
XLogP6.44
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.74
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 158135994
17-[[(1S)-1-carboxy-7-[2-(carboxymethoxy)ethoxy]-4-oxoheptyl]amino]-17-oxoheptadecanoic acid
CID 147483841
18-[[(1S)-1-carboxy-7-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 158708171
18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid
CID 165058045
18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 89403948
(2S)-2-amino-10-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(7S)-7-carboxy-7-(hexadecanoylamino)-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-oxodecanoic acid
CID 159102576
(2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid
CID 158691395
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
20-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid
CID 165008021
N-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentyl]propanamide;14-[[(1S)-1-carboxy-7-(2-ethoxyethoxy)-4-oxoheptyl]amino]-14-oxotetradecanoic acid
CID 158490685

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-1-carboxy-4-oxo-7-propoxyheptyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[(1S)-1-carboxy-4-oxo-7-propoxyheptyl]amino]-18-oxooctadecanoic acid (CID 157375427) is 18-[[(1S)-1-carboxy-4-oxo-7-propoxyheptyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[(1S)-1-carboxy-4-oxo-7-propoxyheptyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[(1S)-1-carboxy-4-oxo-7-propoxyheptyl]amino]-18-oxooctadecanoic acid is CCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 18-[[(1S)-1-carboxy-4-oxo-7-propoxyheptyl]amino]-18-oxooctadecanoic acid?
The InChIKey is XMSFTRRMIYPKMR-SANMLTNESA-N. The full InChI is InChI=1S/C29H53NO7/c1-2-23-37-24-17-18-25(31)21-22-26(29(35)36)30-27(32)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-28(33)34/h26H,2-24H2,1H3,(H,30,32)(H,33,34)(H,35,36)/t26-/m0/s1.
What are the key properties of 18-[[(1S)-1-carboxy-4-oxo-7-propoxyheptyl]amino]-18-oxooctadecanoic acid?
18-[[(1S)-1-carboxy-4-oxo-7-propoxyheptyl]amino]-18-oxooctadecanoic acid has a molecular weight of 527.74 g/mol, XLogP of 6.44, 28 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[(1S)-1-carboxy-4-oxo-7-propoxyheptyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 157375427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).