2-[16-[(1-carboxy-2-formamidoethyl)amino]-16-oxohexadecyl]propanedioic acid

C23H40N2O8 — CID 154992291

IUPAC2-[16-[(1-carboxy-2-formamidoethyl)amino]-16-oxohexadecyl]propanedioic acid
SMILESO=CNCC(NC(=O)CCCCCCCCCCCCCCCC(C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C23H40N2O8/c26-17-24-16-19(23(32)33)25-20(27)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(21(28)29)22(30)31/h17-19H,1-16H2,(H,24,26)(H,25,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyCOVRAMQYWNEMOH-UHFFFAOYSA-N
MW472.58 g/mol
LogP2.94
Rot. Bonds23

About 2-[16-[(1-carboxy-2-formamidoethyl)amino]-16-oxohexadecyl]propanedioic acid

2-[16-[(1-carboxy-2-formamidoethyl)amino]-16-oxohexadecyl]propanedioic acid (PubChem CID 154992291) has the molecular formula C23H40N2O8 and a molecular weight of 472.58 g/mol. Its IUPAC name is 2-[16-[(1-carboxy-2-formamidoethyl)amino]-16-oxohexadecyl]propanedioic acid.

Molecular Properties

Compound Name2-[16-[(1-carboxy-2-formamidoethyl)amino]-16-oxohexadecyl]propanedioic acid
PubChem CID154992291
Molecular FormulaC23H40N2O8
Molecular Weight472.58 g/mol
Exact Mass472.28
IUPAC Name2-[16-[(1-carboxy-2-formamidoethyl)amino]-16-oxohexadecyl]propanedioic acid
SMILESO=CNCC(NC(=O)CCCCCCCCCCCCCCCC(C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C23H40N2O8/c26-17-24-16-19(23(32)33)25-20(27)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(21(28)29)22(30)31/h17-19H,1-16H2,(H,24,26)(H,25,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyCOVRAMQYWNEMOH-UHFFFAOYSA-N
XLogP2.94
TPSA170.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
(2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid
CID 91574406
2-(18-oxooctadecanoylamino)pentanoic acid
CID 123209154
4-formamido-2-(pentanoylamino)butanoic acid
CID 57320299
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
(4S)-5-[(1-carboxy-2-formamidoethyl)amino]-4-(methylamino)-5-oxopentanoic acid
CID 166852820
18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 177296826
2-[[1-carboxy-5-(5-formamidopentanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 178180266
tert-butyl 3-formamido-2-(octadecanoylamino)propanoate
CID 178135295

Frequently Asked Questions

What is the IUPAC name of 2-[16-[(1-carboxy-2-formamidoethyl)amino]-16-oxohexadecyl]propanedioic acid?
The IUPAC name of 2-[16-[(1-carboxy-2-formamidoethyl)amino]-16-oxohexadecyl]propanedioic acid (CID 154992291) is 2-[16-[(1-carboxy-2-formamidoethyl)amino]-16-oxohexadecyl]propanedioic acid.
What is the SMILES notation for 2-[16-[(1-carboxy-2-formamidoethyl)amino]-16-oxohexadecyl]propanedioic acid?
The canonical SMILES for 2-[16-[(1-carboxy-2-formamidoethyl)amino]-16-oxohexadecyl]propanedioic acid is O=CNCC(NC(=O)CCCCCCCCCCCCCCCC(C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[16-[(1-carboxy-2-formamidoethyl)amino]-16-oxohexadecyl]propanedioic acid?
The InChIKey is COVRAMQYWNEMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O8/c26-17-24-16-19(23(32)33)25-20(27)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(21(28)29)22(30)31/h17-19H,1-16H2,(H,24,26)(H,25,27)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[16-[(1-carboxy-2-formamidoethyl)amino]-16-oxohexadecyl]propanedioic acid?
2-[16-[(1-carboxy-2-formamidoethyl)amino]-16-oxohexadecyl]propanedioic acid has a molecular weight of 472.58 g/mol, XLogP of 2.94, 23 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[16-[(1-carboxy-2-formamidoethyl)amino]-16-oxohexadecyl]propanedioic acid is sourced from PubChem (CID 154992291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).