5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid

C20H38N2O6 — CID 155574337

IUPAC5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid
SMILESCOC(C)(C)CCOC(C)(C)CCNC(=O)CCC(NC(=O)C(C)C)C(=O)O
InChIInChI=1S/C20H38N2O6/c1-14(2)17(24)22-15(18(25)26)8-9-16(23)21-12-10-20(5,6)28-13-11-19(3,4)27-7/h14-15H,8-13H2,1-7H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyNMEDKMUMTYUBKV-UHFFFAOYSA-N
MW402.53 g/mol
LogP2.11
Rot. Bonds14

About 5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid

5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid (PubChem CID 155574337) has the molecular formula C20H38N2O6 and a molecular weight of 402.53 g/mol. Its IUPAC name is 5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid
PubChem CID155574337
Molecular FormulaC20H38N2O6
Molecular Weight402.53 g/mol
Exact Mass402.27
IUPAC Name5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid
SMILESCOC(C)(C)CCOC(C)(C)CCNC(=O)CCC(NC(=O)C(C)C)C(=O)O
InChIInChI=1S/C20H38N2O6/c1-14(2)17(24)22-15(18(25)26)8-9-16(23)21-12-10-20(5,6)28-13-11-19(3,4)27-7/h14-15H,8-13H2,1-7H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyNMEDKMUMTYUBKV-UHFFFAOYSA-N
XLogP2.11
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid with MolForge

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Related Compounds

5-[[1-carboxy-4-[2-[2-methyl-4-(2-methyl-5-oxohexan-2-yl)oxybutan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2,2,4-trimethyl-5-oxopentanoic acid
CID 88944643
2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid
CID 176958655
2-acetamido-5-[[3-[3-[(1-ethylpiperidin-3-yl)methoxy]-3-methylbutoxy]-3-methylbutyl]amino]-5-oxopentanoic acid
CID 155471888
N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide
CID 123413413
(2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate
CID 88558794
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
CID 58528233
N-[3-[3-(methoxymethoxy)-3-methylbutoxy]-3-methylbutyl]-N'-[3-methyl-3-[3-methyl-3-(propan-2-yloxymethoxy)butoxy]butyl]octanediamide
CID 170374124
N-[3-methyl-3-(3-methylbutoxy)butyl]propanamide
CID 147929425
5-methoxy-2-(2-methylpropanoylamino)pentanoic acid
CID 81077391
3-(2,5-dioxopyrrol-1-yl)-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide
CID 123808310
N-[3-[3-(ethylamino)-3-oxopropoxy]-3-methylbutyl]butanamide
CID 146942531
2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid
CID 140657577

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid?
The IUPAC name of 5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid (CID 155574337) is 5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid is COC(C)(C)CCOC(C)(C)CCNC(=O)CCC(NC(=O)C(C)C)C(=O)O.
What is the InChIKey of 5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid?
The InChIKey is NMEDKMUMTYUBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O6/c1-14(2)17(24)22-15(18(25)26)8-9-16(23)21-12-10-20(5,6)28-13-11-19(3,4)27-7/h14-15H,8-13H2,1-7H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid?
5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid has a molecular weight of 402.53 g/mol, XLogP of 2.11, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 155574337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).