2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-3-methylpentanoate

C16H31NO4 — CID 91732912

IUPAC2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-3-methylpentanoate
SMILESCCC(C)C(NC(=O)OCC(C)(C)C)C(=O)OCC(C)C
InChIInChI=1S/C16H31NO4/c1-8-12(4)13(14(18)20-9-11(2)3)17-15(19)21-10-16(5,6)7/h11-13H,8-10H2,1-7H3,(H,17,19)
InChIKeyOAGRSUPAOXKNGB-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.37
Rot. Bonds7

About 2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-3-methylpentanoate

2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-3-methylpentanoate (PubChem CID 91732912) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-3-methylpentanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-3-methylpentanoate
PubChem CID91732912
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-3-methylpentanoate
SMILESCCC(C)C(NC(=O)OCC(C)(C)C)C(=O)OCC(C)C
InChIInChI=1S/C16H31NO4/c1-8-12(4)13(14(18)20-9-11(2)3)17-15(19)21-10-16(5,6)7/h11-13H,8-10H2,1-7H3,(H,17,19)
InChIKeyOAGRSUPAOXKNGB-UHFFFAOYSA-N
XLogP3.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl N-[(5S)-2,5-dimethyl-3-oxoheptan-4-yl]carbamate
CID 58715292
[tert-butyl(dimethyl)silyl] (2S,3S)-3-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 91753755
2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91726700
ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424721
iodomethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23387582
tert-butyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate
CID 115539558
methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate
CID 86977052
methyl 2-(2-hydroxyethoxycarbonylamino)-3-methylpentanoate
CID 79345601
2-methylpropyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
CID 91725907
2-methylpropyl N-propan-2-ylcarbamate
CID 20815988
dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424684
heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate
CID 91722940

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-3-methylpentanoate?
The IUPAC name of 2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-3-methylpentanoate (CID 91732912) is 2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-3-methylpentanoate.
What is the SMILES notation for 2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-3-methylpentanoate?
The canonical SMILES for 2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-3-methylpentanoate is CCC(C)C(NC(=O)OCC(C)(C)C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-3-methylpentanoate?
The InChIKey is OAGRSUPAOXKNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-8-12(4)13(14(18)20-9-11(2)3)17-15(19)21-10-16(5,6)7/h11-13H,8-10H2,1-7H3,(H,17,19).
What are the key properties of 2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-3-methylpentanoate?
2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-3-methylpentanoate has a molecular weight of 301.43 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(2,2-dimethylpropoxycarbonylamino)-3-methylpentanoate is sourced from PubChem (CID 91732912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).