16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid

C26H46N2O7 — CID 168851258

IUPAC16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
SMILESCC(C)C(=O)CNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C26H46N2O7/c1-20(2)22(29)19-27-23(30)18-17-21(26(34)35)28-24(31)15-13-11-9-7-5-3-4-6-8-10-12-14-16-25(32)33/h20-21H,3-19H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)(H,34,35)/t21-/m0/s1
InChIKeyBCIGNVRILTXFEX-NRFANRHFSA-N
MW498.66 g/mol
LogP4.22
Rot. Bonds23

About 16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid

16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid (PubChem CID 168851258) has the molecular formula C26H46N2O7 and a molecular weight of 498.66 g/mol. Its IUPAC name is 16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid.

Molecular Properties

Compound Name16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
PubChem CID168851258
Molecular FormulaC26H46N2O7
Molecular Weight498.66 g/mol
Exact Mass498.33
IUPAC Name16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
SMILESCC(C)C(=O)CNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C26H46N2O7/c1-20(2)22(29)19-27-23(30)18-17-21(26(34)35)28-24(31)15-13-11-9-7-5-3-4-6-8-10-12-14-16-25(32)33/h20-21H,3-19H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)(H,34,35)/t21-/m0/s1
InChIKeyBCIGNVRILTXFEX-NRFANRHFSA-N
XLogP4.22
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid with MolForge

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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
18-[[(1S)-1-carboxy-4-oxo-4-(propylamino)butyl]amino]-18-oxooctadecanoic acid
CID 59616536
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946725
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 138721343
5-(carboxymethylamino)-2-(18-methylnonadec-18-enoylamino)-5-oxopentanoic acid
CID 123970051
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
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-[[1-carboxy-4-(2-methoxyethylamino)-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 59576346
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583

Frequently Asked Questions

What is the IUPAC name of 16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid?
The IUPAC name of 16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid (CID 168851258) is 16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid.
What is the SMILES notation for 16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid?
The canonical SMILES for 16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid is CC(C)C(=O)CNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid?
The InChIKey is BCIGNVRILTXFEX-NRFANRHFSA-N. The full InChI is InChI=1S/C26H46N2O7/c1-20(2)22(29)19-27-23(30)18-17-21(26(34)35)28-24(31)15-13-11-9-7-5-3-4-6-8-10-12-14-16-25(32)33/h20-21H,3-19H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)(H,34,35)/t21-/m0/s1.
What are the key properties of 16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid?
16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid has a molecular weight of 498.66 g/mol, XLogP of 4.22, 23 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid is sourced from PubChem (CID 168851258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).