2-methylpropyl (3S)-5-methyl-4-oxo-3-(propan-2-ylamino)hexanoate

C14H27NO3 — CID 126570715

IUPAC2-methylpropyl (3S)-5-methyl-4-oxo-3-(propan-2-ylamino)hexanoate
SMILESCC(C)COC(=O)C[C@H](NC(C)C)C(=O)C(C)C
InChIInChI=1S/C14H27NO3/c1-9(2)8-18-13(16)7-12(15-11(5)6)14(17)10(3)4/h9-12,15H,7-8H2,1-6H3/t12-/m0/s1
InChIKeyYHZHBQYRCFJMBT-LBPRGKRZSA-N
MW257.37 g/mol
LogP2.17
Rot. Bonds8

About 2-methylpropyl (3S)-5-methyl-4-oxo-3-(propan-2-ylamino)hexanoate

2-methylpropyl (3S)-5-methyl-4-oxo-3-(propan-2-ylamino)hexanoate (PubChem CID 126570715) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 2-methylpropyl (3S)-5-methyl-4-oxo-3-(propan-2-ylamino)hexanoate.

Molecular Properties

Compound Name2-methylpropyl (3S)-5-methyl-4-oxo-3-(propan-2-ylamino)hexanoate
PubChem CID126570715
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name2-methylpropyl (3S)-5-methyl-4-oxo-3-(propan-2-ylamino)hexanoate
SMILESCC(C)COC(=O)C[C@H](NC(C)C)C(=O)C(C)C
InChIInChI=1S/C14H27NO3/c1-9(2)8-18-13(16)7-12(15-11(5)6)14(17)10(3)4/h9-12,15H,7-8H2,1-6H3/t12-/m0/s1
InChIKeyYHZHBQYRCFJMBT-LBPRGKRZSA-N
XLogP2.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one
CID 18739782
2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 59335291
(4S)-2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 58177865
bis(2-methylpropyl) (2S)-2-aminobutanedioate
CID 15607405
2-methylpropyl 2-[[2-(2-methylpropoxy)-2-oxoethyl]diazenyl]acetate
CID 54481908
2-methylpropyl 7-amino-3-(2-methylpropanoyl)heptanoate
CID 158238872
methyl 4-methyl-2-(propan-2-ylamino)pentanoate
CID 43230583
methane;2-methylpropyl 2-(methylamino)acetate
CID 162173386
bis(2-methylpropyl) 2-sulfanylbutanedioate
CID 3017591
2-methylpropyl 2-ethoxyacetate
CID 45108349
[2-amino-4-(2-methylpropoxy)-4-oxobutyl]-trimethylazanium
CID 11087487
2-methylpropyl N-propan-2-ylcarbamate
CID 20815988

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3S)-5-methyl-4-oxo-3-(propan-2-ylamino)hexanoate?
The IUPAC name of 2-methylpropyl (3S)-5-methyl-4-oxo-3-(propan-2-ylamino)hexanoate (CID 126570715) is 2-methylpropyl (3S)-5-methyl-4-oxo-3-(propan-2-ylamino)hexanoate.
What is the SMILES notation for 2-methylpropyl (3S)-5-methyl-4-oxo-3-(propan-2-ylamino)hexanoate?
The canonical SMILES for 2-methylpropyl (3S)-5-methyl-4-oxo-3-(propan-2-ylamino)hexanoate is CC(C)COC(=O)C[C@H](NC(C)C)C(=O)C(C)C.
What is the InChIKey of 2-methylpropyl (3S)-5-methyl-4-oxo-3-(propan-2-ylamino)hexanoate?
The InChIKey is YHZHBQYRCFJMBT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27NO3/c1-9(2)8-18-13(16)7-12(15-11(5)6)14(17)10(3)4/h9-12,15H,7-8H2,1-6H3/t12-/m0/s1.
What are the key properties of 2-methylpropyl (3S)-5-methyl-4-oxo-3-(propan-2-ylamino)hexanoate?
2-methylpropyl (3S)-5-methyl-4-oxo-3-(propan-2-ylamino)hexanoate has a molecular weight of 257.37 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3S)-5-methyl-4-oxo-3-(propan-2-ylamino)hexanoate is sourced from PubChem (CID 126570715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).