methyl 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-3-methylbutanoate

C15H28N2O3 — CID 43386372

IUPACmethyl 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(C)C(=O)N1CCCCCC1)C(C)C
InChIInChI=1S/C15H28N2O3/c1-11(2)13(15(19)20-4)16-12(3)14(18)17-9-7-5-6-8-10-17/h11-13,16H,5-10H2,1-4H3
InChIKeyVRYMPZUOOABRTM-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.56
Rot. Bonds5

About methyl 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-3-methylbutanoate

methyl 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-3-methylbutanoate (PubChem CID 43386372) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is methyl 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-3-methylbutanoate
PubChem CID43386372
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Namemethyl 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(C)C(=O)N1CCCCCC1)C(C)C
InChIInChI=1S/C15H28N2O3/c1-11(2)13(15(19)20-4)16-12(3)14(18)17-9-7-5-6-8-10-17/h11-13,16H,5-10H2,1-4H3
InChIKeyVRYMPZUOOABRTM-UHFFFAOYSA-N
XLogP1.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2R)-3-methyl-2-(propan-2-ylamino)butanoate
CID 59435909
1-(azepan-1-yl)-2-[(1-hydroxy-3-methylbutan-2-yl)amino]propan-1-one
CID 79248979
methyl N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamate
CID 58449518
2-(pentan-3-ylamino)-1-piperidin-1-ylpropan-1-one
CID 43083625
2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-N-methylpropanamide
CID 54950929
2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-N,N-dimethylpropanamide
CID 61464466
2-(1-cyclopropylethylamino)-1-piperidin-1-ylpropan-1-one
CID 43401265
2-(1-piperidin-1-ylpropan-2-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 54938177
(2R)-2-amino-3-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)butanamide
CID 79013484
2-[[(1S)-1-cycloheptylethyl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 81391730
(2S)-2-(pentan-2-ylamino)-1-piperidin-1-ylpropan-1-one
CID 103902059
2-amino-3-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)butanamide
CID 54863272

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-3-methylbutanoate (CID 43386372) is methyl 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-3-methylbutanoate is COC(=O)C(NC(C)C(=O)N1CCCCCC1)C(C)C.
What is the InChIKey of methyl 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-3-methylbutanoate?
The InChIKey is VRYMPZUOOABRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-11(2)13(15(19)20-4)16-12(3)14(18)17-9-7-5-6-8-10-17/h11-13,16H,5-10H2,1-4H3.
What are the key properties of methyl 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-3-methylbutanoate?
methyl 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-3-methylbutanoate has a molecular weight of 284.40 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 43386372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).