18-[[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-(carboxymethyl)amino]-18-oxooctadecanoic acid

C29H53N3O8 — CID 129288259

IUPAC18-[[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-(carboxymethyl)amino]-18-oxooctadecanoic acid
SMILESN[C@@H](CCCCNC(=O)CCN(CC(=O)O)C(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C29H53N3O8/c30-24(29(39)40)17-15-16-21-31-25(33)20-22-32(23-28(37)38)26(34)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-27(35)36/h24H,1-23,30H2,(H,31,33)(H,35,36)(H,37,38)(H,39,40)/t24-/m0/s1
InChIKeyUAEXPIAMGQJIIJ-DEOSSOPVSA-N
MW571.76 g/mol
LogP4.31
Rot. Bonds28

About 18-[[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-(carboxymethyl)amino]-18-oxooctadecanoic acid

18-[[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-(carboxymethyl)amino]-18-oxooctadecanoic acid (PubChem CID 129288259) has the molecular formula C29H53N3O8 and a molecular weight of 571.76 g/mol. Its IUPAC name is 18-[[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-(carboxymethyl)amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-(carboxymethyl)amino]-18-oxooctadecanoic acid
PubChem CID129288259
Molecular FormulaC29H53N3O8
Molecular Weight571.76 g/mol
Exact Mass571.38
IUPAC Name18-[[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-(carboxymethyl)amino]-18-oxooctadecanoic acid
SMILESN[C@@H](CCCCNC(=O)CCN(CC(=O)O)C(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C29H53N3O8/c30-24(29(39)40)17-15-16-21-31-25(33)20-22-32(23-28(37)38)26(34)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-27(35)36/h24H,1-23,30H2,(H,31,33)(H,35,36)(H,37,38)(H,39,40)/t24-/m0/s1
InChIKeyUAEXPIAMGQJIIJ-DEOSSOPVSA-N
XLogP4.31
TPSA187.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.76
LogP ≤ 54.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 18-[[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-(carboxymethyl)amino]-18-oxooctadecanoic acid with MolForge

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Related Compounds

24-[[(5S)-5-amino-5-carboxypentyl]amino]-24-oxotetracosanoic acid
CID 102018934
20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
CID 123299935
(2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid
CID 89408700
16-[2-[2-[2-[2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 88854721
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-5-[3-(dimethylamino)propanoylamino]pentanoic acid
CID 87358436
2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane
CID 158644391
2-aminooctanedioic acid;2-aminopropanedioic acid
CID 159597663
(2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide
CID 87995188
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563

Frequently Asked Questions

What is the IUPAC name of 18-[[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-(carboxymethyl)amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-(carboxymethyl)amino]-18-oxooctadecanoic acid (CID 129288259) is 18-[[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-(carboxymethyl)amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-(carboxymethyl)amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-(carboxymethyl)amino]-18-oxooctadecanoic acid is N[C@@H](CCCCNC(=O)CCN(CC(=O)O)C(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 18-[[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-(carboxymethyl)amino]-18-oxooctadecanoic acid?
The InChIKey is UAEXPIAMGQJIIJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H53N3O8/c30-24(29(39)40)17-15-16-21-31-25(33)20-22-32(23-28(37)38)26(34)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-27(35)36/h24H,1-23,30H2,(H,31,33)(H,35,36)(H,37,38)(H,39,40)/t24-/m0/s1.
What are the key properties of 18-[[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-(carboxymethyl)amino]-18-oxooctadecanoic acid?
18-[[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-(carboxymethyl)amino]-18-oxooctadecanoic acid has a molecular weight of 571.76 g/mol, XLogP of 4.31, 28 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-(carboxymethyl)amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 129288259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).