2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid

C19H36N2O6 — CID 176958655

IUPAC2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid
SMILESCNC(CCC(=O)NCCOC(C)(C)CCOC(C)(C)CC(C)=O)C(=O)O
InChIInChI=1S/C19H36N2O6/c1-14(22)13-19(4,5)26-11-9-18(2,3)27-12-10-21-16(23)8-7-15(20-6)17(24)25/h15,20H,7-13H2,1-6H3,(H,21,23)(H,24,25)
InChIKeySYPQQISYGFNNGI-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.51
Rot. Bonds15

About 2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid

2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid (PubChem CID 176958655) has the molecular formula C19H36N2O6 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid
PubChem CID176958655
Molecular FormulaC19H36N2O6
Molecular Weight388.51 g/mol
Exact Mass388.26
IUPAC Name2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid
SMILESCNC(CCC(=O)NCCOC(C)(C)CCOC(C)(C)CC(C)=O)C(=O)O
InChIInChI=1S/C19H36N2O6/c1-14(22)13-19(4,5)26-11-9-18(2,3)27-12-10-21-16(23)8-7-15(20-6)17(24)25/h15,20H,7-13H2,1-6H3,(H,21,23)(H,24,25)
InChIKeySYPQQISYGFNNGI-UHFFFAOYSA-N
XLogP1.51
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
N-[2-[2-methyl-4-[2-methyl-4-(methylamino)butan-2-yl]oxybutan-2-yl]oxyethyl]-5-oxohexanamide
CID 144763173
5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid
CID 155574337
2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]-5-oxohexanoic acid
CID 167219858
(2S)-2-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid
CID 90209237
N-[2-[4-(1-amino-2-methylpropan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl]-6-methyl-5-oxoheptanamide
CID 166464920
5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid
CID 168992251
2-acetamido-5-[[3-[3-[(1-ethylpiperidin-3-yl)methoxy]-3-methylbutoxy]-3-methylbutyl]amino]-5-oxopentanoic acid
CID 155471888
5-[4-[amino(hydroxy)phosphanyl]oxybutylamino]-2-(methylamino)-5-oxopentanoic acid
CID 144707010
3-methyl-N-(3-methylbutyl)-3-[3-methyl-3-(methylamino)butoxy]butanamide
CID 134502890
2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 145263476
N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide
CID 126761941

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid?
The IUPAC name of 2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid (CID 176958655) is 2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid?
The canonical SMILES for 2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid is CNC(CCC(=O)NCCOC(C)(C)CCOC(C)(C)CC(C)=O)C(=O)O.
What is the InChIKey of 2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid?
The InChIKey is SYPQQISYGFNNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O6/c1-14(22)13-19(4,5)26-11-9-18(2,3)27-12-10-21-16(23)8-7-15(20-6)17(24)25/h15,20H,7-13H2,1-6H3,(H,21,23)(H,24,25).
What are the key properties of 2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid?
2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid has a molecular weight of 388.51 g/mol, XLogP of 1.51, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 176958655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).