methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylhex-5-en-3-yl]amino]-1-oxobutan-2-yl]carbamate

C15H28N2O3 — CID 58185378

IUPACmethyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylhex-5-en-3-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESC=CC[C@@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C15H28N2O3/c1-8-9-12(10(2)3)17(6)14(18)13(11(4)5)16-15(19)20-7/h8,10-13H,1,9H2,2-7H3,(H,16,19)/t12-,13-/m0/s1
InChIKeyVYBGANYEABUMEK-STQMWFEESA-N
MW284.40 g/mol
LogP2.43
Rot. Bonds7

About methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylhex-5-en-3-yl]amino]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylhex-5-en-3-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 58185378) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylhex-5-en-3-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylhex-5-en-3-yl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID58185378
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Namemethyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylhex-5-en-3-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESC=CC[C@@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C15H28N2O3/c1-8-9-12(10(2)3)17(6)14(18)13(11(4)5)16-15(19)20-7/h8,10-13H,1,9H2,2-7H3,(H,16,19)/t12-,13-/m0/s1
InChIKeyVYBGANYEABUMEK-STQMWFEESA-N
XLogP2.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylhex-5-en-3-yl]amino]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R,3S)-1-(butylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate
CID 134920554
methyl N-[1-(dimethylamino)-1-oxopent-4-en-2-yl]carbamate
CID 10442770
tert-butyl N-[(2S)-1-(but-3-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 16116675
tert-butyl N-[1-(methylamino)-1-oxopent-4-en-2-yl]carbamate
CID 23548897
tert-butyl N-[1-oxo-1-(propan-2-ylamino)pent-4-en-2-yl]carbamate
CID 23548904
hex-1-enyl N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamate
CID 54378636
methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylpentan-3-yl]amino]-1-oxobutan-2-yl]carbamate
CID 58185225
methyl N-[(2S)-1-[2,4-dimethylpentan-3-yl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58185390
methyl N-[(2S)-3-methyl-1-[(2S)-4-methylidene-2-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58209506
methyl N-[(4S)-6-methyl-5-oxohept-1-en-4-yl]carbamate
CID 59470856
methyl N-[3-methyl-1-[2-[(E)-3-methylbut-1-enyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 59540271
methyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
CID 59540338

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylhex-5-en-3-yl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylhex-5-en-3-yl]amino]-1-oxobutan-2-yl]carbamate (CID 58185378) is methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylhex-5-en-3-yl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylhex-5-en-3-yl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylhex-5-en-3-yl]amino]-1-oxobutan-2-yl]carbamate is C=CC[C@@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylhex-5-en-3-yl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is VYBGANYEABUMEK-STQMWFEESA-N. The full InChI is InChI=1S/C15H28N2O3/c1-8-9-12(10(2)3)17(6)14(18)13(11(4)5)16-15(19)20-7/h8,10-13H,1,9H2,2-7H3,(H,16,19)/t12-,13-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylhex-5-en-3-yl]amino]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylhex-5-en-3-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 284.40 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylhex-5-en-3-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58185378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).