1-O-[4-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl butanedioate

C15H27NO5 — CID 59342783

IUPAC1-O-[4-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl butanedioate
SMILESCC(C)OC(=O)CCC(=O)OCCCCNC(=O)C(C)C
InChIInChI=1S/C15H27NO5/c1-11(2)15(19)16-9-5-6-10-20-13(17)7-8-14(18)21-12(3)4/h11-12H,5-10H2,1-4H3,(H,16,19)
InChIKeyVRRSZAGWVSWLPM-UHFFFAOYSA-N
MW301.38 g/mol
LogP1.81
Rot. Bonds10

About 1-O-[4-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl butanedioate

1-O-[4-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl butanedioate (PubChem CID 59342783) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is 1-O-[4-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl butanedioate.

Molecular Properties

Compound Name1-O-[4-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl butanedioate
PubChem CID59342783
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name1-O-[4-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl butanedioate
SMILESCC(C)OC(=O)CCC(=O)OCCCCNC(=O)C(C)C
InChIInChI=1S/C15H27NO5/c1-11(2)15(19)16-9-5-6-10-20-13(17)7-8-14(18)21-12(3)4/h11-12H,5-10H2,1-4H3,(H,16,19)
InChIKeyVRRSZAGWVSWLPM-UHFFFAOYSA-N
XLogP1.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Propyl 4-(butylamino)-4-oxobutanoate
CID 249214
Propan-2-yl 4-(cyclopropylamino)-4-oxobutanoate
CID 4002093
3,3-Dimethyl-1,5-dioxa-10,15-diazacyclononadecane-6,9,16,19-tetrone
CID 550980
Ethyl 4-(butylamino)-3-methyl-4-oxobutanoate
CID 10584789
Methyl 4-(butylamino)-2-methyl-4-oxobutanoate
CID 15757775
methyl (2R)-4-(butylamino)-2-methyl-4-oxobutanoate
CID 15757776
2-Methylpropyl 4-(methylamino)-4-oxobutanoate
CID 22095765
2-(2-Methoxyethoxy)ethyl 4-oxo-4-(propylamino)butanoate
CID 23535301
Ethyl 4-(2-methylpropanoylamino)butanoate
CID 23540451
4-[[2-Methyl-3-[3-(methylamino)propoxy]propyl]amino]-4-oxobutanoic acid
CID 23556283
2-Ethylbutyl 4-(ethylamino)-4-oxobutanoate
CID 23568314
Ethyl 4-(ethylamino)-4-oxobutanoate
CID 53789750

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl butanedioate?
The IUPAC name of 1-O-[4-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl butanedioate (CID 59342783) is 1-O-[4-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl butanedioate.
What is the SMILES notation for 1-O-[4-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl butanedioate?
The canonical SMILES for 1-O-[4-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl butanedioate is CC(C)OC(=O)CCC(=O)OCCCCNC(=O)C(C)C.
What is the InChIKey of 1-O-[4-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl butanedioate?
The InChIKey is VRRSZAGWVSWLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5/c1-11(2)15(19)16-9-5-6-10-20-13(17)7-8-14(18)21-12(3)4/h11-12H,5-10H2,1-4H3,(H,16,19).
What are the key properties of 1-O-[4-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl butanedioate?
1-O-[4-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl butanedioate has a molecular weight of 301.38 g/mol, XLogP of 1.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl butanedioate is sourced from PubChem (CID 59342783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).