14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid

C21H36N2O8 — CID 123780808

IUPAC14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid
SMILESO=C(O)CCCCCCCCCCCCC(=O)NC(CCC(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C21H36N2O8/c24-17(22-15-20(28)29)14-13-16(21(30)31)23-18(25)11-9-7-5-3-1-2-4-6-8-10-12-19(26)27/h16H,1-15H2,(H,22,24)(H,23,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyVWWZYWPZVDXOGF-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.30
Rot. Bonds20

About 14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid

14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid (PubChem CID 123780808) has the molecular formula C21H36N2O8 and a molecular weight of 444.53 g/mol. Its IUPAC name is 14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid.

Molecular Properties

Compound Name14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid
PubChem CID123780808
Molecular FormulaC21H36N2O8
Molecular Weight444.53 g/mol
Exact Mass444.25
IUPAC Name14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid
SMILESO=C(O)CCCCCCCCCCCCC(=O)NC(CCC(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C21H36N2O8/c24-17(22-15-20(28)29)14-13-16(21(30)31)23-18(25)11-9-7-5-3-1-2-4-6-8-10-12-19(26)27/h16H,1-15H2,(H,22,24)(H,23,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyVWWZYWPZVDXOGF-UHFFFAOYSA-N
XLogP2.30
TPSA170.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.30
H-Bond Donors ≤ 55
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-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 166930578
16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 168851258
5-(carboxymethylamino)-2-(18-methylnonadec-18-enoylamino)-5-oxopentanoic acid
CID 123970051
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-(carboxymethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123467079
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 129026855
18-[[(1S)-1-carboxy-4-oxo-4-(propylamino)butyl]amino]-18-oxooctadecanoic acid
CID 59616536
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-iodo-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387749
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946725
20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 170095541
18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 138721343

Frequently Asked Questions

What is the IUPAC name of 14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid?
The IUPAC name of 14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid (CID 123780808) is 14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid.
What is the SMILES notation for 14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid?
The canonical SMILES for 14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid is O=C(O)CCCCCCCCCCCCC(=O)NC(CCC(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of 14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid?
The InChIKey is VWWZYWPZVDXOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O8/c24-17(22-15-20(28)29)14-13-16(21(30)31)23-18(25)11-9-7-5-3-1-2-4-6-8-10-12-19(26)27/h16H,1-15H2,(H,22,24)(H,23,25)(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid?
14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid has a molecular weight of 444.53 g/mol, XLogP of 2.30, 20 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid is sourced from PubChem (CID 123780808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).