(4R)-6-methyl-4-(2-oxododecanoylamino)heptanoic acid

C20H37NO4 — CID 10309020

IUPAC(4R)-6-methyl-4-(2-oxododecanoylamino)heptanoic acid
SMILESCCCCCCCCCCC(=O)C(=O)N[C@H](CCC(=O)O)CC(C)C
InChIInChI=1S/C20H37NO4/c1-4-5-6-7-8-9-10-11-12-18(22)20(25)21-17(15-16(2)3)13-14-19(23)24/h16-17H,4-15H2,1-3H3,(H,21,25)(H,23,24)/t17-/m1/s1
InChIKeyAERWNCMPWGUPPZ-QGZVFWFLSA-N
MW355.52 g/mol
LogP4.48
Rot. Bonds16

About (4R)-6-methyl-4-(2-oxododecanoylamino)heptanoic acid

(4R)-6-methyl-4-(2-oxododecanoylamino)heptanoic acid (PubChem CID 10309020) has the molecular formula C20H37NO4 and a molecular weight of 355.52 g/mol. Its IUPAC name is (4R)-6-methyl-4-(2-oxododecanoylamino)heptanoic acid.

Molecular Properties

Compound Name(4R)-6-methyl-4-(2-oxododecanoylamino)heptanoic acid
PubChem CID10309020
Molecular FormulaC20H37NO4
Molecular Weight355.52 g/mol
Exact Mass355.27
IUPAC Name(4R)-6-methyl-4-(2-oxododecanoylamino)heptanoic acid
SMILESCCCCCCCCCCC(=O)C(=O)N[C@H](CCC(=O)O)CC(C)C
InChIInChI=1S/C20H37NO4/c1-4-5-6-7-8-9-10-11-12-18(22)20(25)21-17(15-16(2)3)13-14-19(23)24/h16-17H,4-15H2,1-3H3,(H,21,25)(H,23,24)/t17-/m1/s1
InChIKeyAERWNCMPWGUPPZ-QGZVFWFLSA-N
XLogP4.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-6-methyl-4-(2-oxododecanoylamino)heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-Oxohexadecanamido)butanoic acid
CID 9906670
Stearoyl Leucine
CID 203427
2-Amino-6-(4-dodecanamidobutanamido)heptanedioic Acid
CID 51350165
(S)-4-Methyl-2-(2-oxohexadecanamido)pentanoic acid
CID 51346870
(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoic acid
CID 127025411
(S)-4-((S)-Hexadecanoylamino)-6-methyl-heptanoic acid
CID 10318655
(R)-3-((S)-2,2-Dimethyl-1-methylcarbamoyl-propylcarbamoyl)-hexadecanoic acid
CID 44302022
(R)-3-((S)-2,2-Dimethyl-1-methylcarbamoyl-propylcarbamoyl)-octadecanoic acid
CID 44302043
(R)-3-((S)-2,2-Dimethyl-1-methylcarbamoyl-propylcarbamoyl)-undecanoic acid
CID 44302327
6-Methyl-4-[2-(6-methyl-4-{3-methyl-2-[3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-butyrylamino}-heptanoylamino)-propionylamino]-heptanoic acid
CID 44324966
(4S)-4-(2-oxododecanoylamino)octanoic acid
CID 9968587
(4R)-6-methyl-4-(2-oxopentadecanoylamino)heptanoic acid
CID 10216120

Frequently Asked Questions

What is the IUPAC name of (4R)-6-methyl-4-(2-oxododecanoylamino)heptanoic acid?
The IUPAC name of (4R)-6-methyl-4-(2-oxododecanoylamino)heptanoic acid (CID 10309020) is (4R)-6-methyl-4-(2-oxododecanoylamino)heptanoic acid.
What is the SMILES notation for (4R)-6-methyl-4-(2-oxododecanoylamino)heptanoic acid?
The canonical SMILES for (4R)-6-methyl-4-(2-oxododecanoylamino)heptanoic acid is CCCCCCCCCCC(=O)C(=O)N[C@H](CCC(=O)O)CC(C)C.
What is the InChIKey of (4R)-6-methyl-4-(2-oxododecanoylamino)heptanoic acid?
The InChIKey is AERWNCMPWGUPPZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H37NO4/c1-4-5-6-7-8-9-10-11-12-18(22)20(25)21-17(15-16(2)3)13-14-19(23)24/h16-17H,4-15H2,1-3H3,(H,21,25)(H,23,24)/t17-/m1/s1.
What are the key properties of (4R)-6-methyl-4-(2-oxododecanoylamino)heptanoic acid?
(4R)-6-methyl-4-(2-oxododecanoylamino)heptanoic acid has a molecular weight of 355.52 g/mol, XLogP of 4.48, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-methyl-4-(2-oxododecanoylamino)heptanoic acid is sourced from PubChem (CID 10309020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).