2-[3-(2,3-dihydroxypropoxy)-2,2-dimethyl-3-oxopropyl]-4-(methylcarbamoyl)hexanoic acid;methanamine

C18H39N3O7 — CID 91093418

IUPAC2-[3-(2,3-dihydroxypropoxy)-2,2-dimethyl-3-oxopropyl]-4-(methylcarbamoyl)hexanoic acid;methanamine
SMILESCCC(CC(CC(C)(C)C(=O)OCC(O)CO)C(=O)O)C(=O)NC.CN.CN
InChIInChI=1S/C16H29NO7.2CH5N/c1-5-10(13(20)17-4)6-11(14(21)22)7-16(2,3)15(23)24-9-12(19)8-18;2*1-2/h10-12,18-19H,5-9H2,1-4H3,(H,17,20)(H,21,22);2*2H2,1H3
InChIKeySHWBKDXJRAPRHF-UHFFFAOYSA-N
MW409.52 g/mol
LogP-0.69
Rot. Bonds11

About 2-[3-(2,3-dihydroxypropoxy)-2,2-dimethyl-3-oxopropyl]-4-(methylcarbamoyl)hexanoic acid;methanamine

2-[3-(2,3-dihydroxypropoxy)-2,2-dimethyl-3-oxopropyl]-4-(methylcarbamoyl)hexanoic acid;methanamine (PubChem CID 91093418) has the molecular formula C18H39N3O7 and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[3-(2,3-dihydroxypropoxy)-2,2-dimethyl-3-oxopropyl]-4-(methylcarbamoyl)hexanoic acid;methanamine.

Molecular Properties

Compound Name2-[3-(2,3-dihydroxypropoxy)-2,2-dimethyl-3-oxopropyl]-4-(methylcarbamoyl)hexanoic acid;methanamine
PubChem CID91093418
Molecular FormulaC18H39N3O7
Molecular Weight409.52 g/mol
Exact Mass409.28
IUPAC Name2-[3-(2,3-dihydroxypropoxy)-2,2-dimethyl-3-oxopropyl]-4-(methylcarbamoyl)hexanoic acid;methanamine
SMILESCCC(CC(CC(C)(C)C(=O)OCC(O)CO)C(=O)O)C(=O)NC.CN.CN
InChIInChI=1S/C16H29NO7.2CH5N/c1-5-10(13(20)17-4)6-11(14(21)22)7-16(2,3)15(23)24-9-12(19)8-18;2*1-2/h10-12,18-19H,5-9H2,1-4H3,(H,17,20)(H,21,22);2*2H2,1H3
InChIKeySHWBKDXJRAPRHF-UHFFFAOYSA-N
XLogP-0.69
TPSA185.20 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.52
LogP ≤ 5-0.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[3-(2,3-dihydroxypropoxy)-2,2-dimethyl-3-oxopropyl]-4-(methylcarbamoyl)hexanoic acid;methanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydroxypropoxy)-2,2-dimethyl-3-oxopropyl]-4-(methylcarbamoyl)hexanoic acid;methanamine?
The IUPAC name of 2-[3-(2,3-dihydroxypropoxy)-2,2-dimethyl-3-oxopropyl]-4-(methylcarbamoyl)hexanoic acid;methanamine (CID 91093418) is 2-[3-(2,3-dihydroxypropoxy)-2,2-dimethyl-3-oxopropyl]-4-(methylcarbamoyl)hexanoic acid;methanamine.
What is the SMILES notation for 2-[3-(2,3-dihydroxypropoxy)-2,2-dimethyl-3-oxopropyl]-4-(methylcarbamoyl)hexanoic acid;methanamine?
The canonical SMILES for 2-[3-(2,3-dihydroxypropoxy)-2,2-dimethyl-3-oxopropyl]-4-(methylcarbamoyl)hexanoic acid;methanamine is CCC(CC(CC(C)(C)C(=O)OCC(O)CO)C(=O)O)C(=O)NC.CN.CN.
What is the InChIKey of 2-[3-(2,3-dihydroxypropoxy)-2,2-dimethyl-3-oxopropyl]-4-(methylcarbamoyl)hexanoic acid;methanamine?
The InChIKey is SHWBKDXJRAPRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO7.2CH5N/c1-5-10(13(20)17-4)6-11(14(21)22)7-16(2,3)15(23)24-9-12(19)8-18;2*1-2/h10-12,18-19H,5-9H2,1-4H3,(H,17,20)(H,21,22);2*2H2,1H3.
What are the key properties of 2-[3-(2,3-dihydroxypropoxy)-2,2-dimethyl-3-oxopropyl]-4-(methylcarbamoyl)hexanoic acid;methanamine?
2-[3-(2,3-dihydroxypropoxy)-2,2-dimethyl-3-oxopropyl]-4-(methylcarbamoyl)hexanoic acid;methanamine has a molecular weight of 409.52 g/mol, XLogP of -0.69, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydroxypropoxy)-2,2-dimethyl-3-oxopropyl]-4-(methylcarbamoyl)hexanoic acid;methanamine is sourced from PubChem (CID 91093418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).