5-(carboxymethylamino)-2-(18-methylnonadec-18-enoylamino)-5-oxopentanoic acid

C27H48N2O6 — CID 123970051

IUPAC5-(carboxymethylamino)-2-(18-methylnonadec-18-enoylamino)-5-oxopentanoic acid
SMILESC=C(C)CCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C27H48N2O6/c1-22(2)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-25(31)29-23(27(34)35)19-20-24(30)28-21-26(32)33/h23H,1,3-21H2,2H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)
InChIKeyVMDQBXFJWWGHFB-UHFFFAOYSA-N
MW496.69 g/mol
LogP5.35
Rot. Bonds24

About 5-(carboxymethylamino)-2-(18-methylnonadec-18-enoylamino)-5-oxopentanoic acid

5-(carboxymethylamino)-2-(18-methylnonadec-18-enoylamino)-5-oxopentanoic acid (PubChem CID 123970051) has the molecular formula C27H48N2O6 and a molecular weight of 496.69 g/mol. Its IUPAC name is 5-(carboxymethylamino)-2-(18-methylnonadec-18-enoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(carboxymethylamino)-2-(18-methylnonadec-18-enoylamino)-5-oxopentanoic acid
PubChem CID123970051
Molecular FormulaC27H48N2O6
Molecular Weight496.69 g/mol
Exact Mass496.35
IUPAC Name5-(carboxymethylamino)-2-(18-methylnonadec-18-enoylamino)-5-oxopentanoic acid
SMILESC=C(C)CCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C27H48N2O6/c1-22(2)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-25(31)29-23(27(34)35)19-20-24(30)28-21-26(32)33/h23H,1,3-21H2,2H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)
InChIKeyVMDQBXFJWWGHFB-UHFFFAOYSA-N
XLogP5.35
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 123780808
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
20-[2-[2-[2-[2-[3-[[(1S)-1-carboxy-4-methylpent-4-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 118267209
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946725
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-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 138721343
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 14128697
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
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991

Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethylamino)-2-(18-methylnonadec-18-enoylamino)-5-oxopentanoic acid?
The IUPAC name of 5-(carboxymethylamino)-2-(18-methylnonadec-18-enoylamino)-5-oxopentanoic acid (CID 123970051) is 5-(carboxymethylamino)-2-(18-methylnonadec-18-enoylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(carboxymethylamino)-2-(18-methylnonadec-18-enoylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-(carboxymethylamino)-2-(18-methylnonadec-18-enoylamino)-5-oxopentanoic acid is C=C(C)CCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of 5-(carboxymethylamino)-2-(18-methylnonadec-18-enoylamino)-5-oxopentanoic acid?
The InChIKey is VMDQBXFJWWGHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N2O6/c1-22(2)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-25(31)29-23(27(34)35)19-20-24(30)28-21-26(32)33/h23H,1,3-21H2,2H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35).
What are the key properties of 5-(carboxymethylamino)-2-(18-methylnonadec-18-enoylamino)-5-oxopentanoic acid?
5-(carboxymethylamino)-2-(18-methylnonadec-18-enoylamino)-5-oxopentanoic acid has a molecular weight of 496.69 g/mol, XLogP of 5.35, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethylamino)-2-(18-methylnonadec-18-enoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 123970051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).