hex-1-enyl N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamate

C18H34N2O3 — CID 54378636

IUPAChex-1-enyl N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamate
SMILESCCCCC=COC(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C
InChIInChI=1S/C18H34N2O3/c1-6-7-8-9-12-23-18(22)20-16(13-15(4)5)17(21)19-11-10-14(2)3/h9,12,14-16H,6-8,10-11,13H2,1-5H3,(H,19,21)(H,20,22)/t16-/m0/s1
InChIKeyUYIUDKJJTNGEJU-INIZCTEOSA-N
MW326.48 g/mol
LogP3.99
Rot. Bonds11

About hex-1-enyl N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamate

hex-1-enyl N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamate (PubChem CID 54378636) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is hex-1-enyl N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namehex-1-enyl N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamate
PubChem CID54378636
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Namehex-1-enyl N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamate
SMILESCCCCC=COC(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C
InChIInChI=1S/C18H34N2O3/c1-6-7-8-9-12-23-18(22)20-16(13-15(4)5)17(21)19-11-10-14(2)3/h9,12,14-16H,6-8,10-11,13H2,1-5H3,(H,19,21)(H,20,22)/t16-/m0/s1
InChIKeyUYIUDKJJTNGEJU-INIZCTEOSA-N
XLogP3.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Boc-Val-Leu-D-Gly(allyl)-OMe
CID 10527135
tert-butyl N-[(2S)-1-(but-3-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 16116675
hex-2-enyl N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamate
CID 54157141
methyl N-[(2S)-3-methyl-1-[methyl-[(3S)-2-methylhex-5-en-3-yl]amino]-1-oxobutan-2-yl]carbamate
CID 58185378
prop-2-enyl N-[(2R)-1-[[(E)-5-acetamidopent-1-enyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 60006391
prop-2-enyl N-[(2S)-1-[[(E)-8-aminooct-1-enyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 60006478
[(2S)-4-methyl-1-[methyl(pent-4-enyl)amino]-1-oxopentan-2-yl]carbamic acid
CID 88232590
[4-Methyl-1-[methyl(pent-4-enyl)amino]-1-oxopentan-2-yl]carbamic acid
CID 88232591
methyl N-[(2S)-3-methyl-1-oxo-1-[[(2R)-pent-4-en-2-yl]amino]butan-2-yl]carbamate
CID 88898759
methyl N-[(2S)-3-methyl-1-[methyl-[(2R)-pent-4-en-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 90360354
prop-2-enyl N-[(2R)-1-(5-acetamidopent-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 90886596
prop-2-enyl N-[(2S)-1-(8-aminooct-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 91009021

Frequently Asked Questions

What is the IUPAC name of hex-1-enyl N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamate?
The IUPAC name of hex-1-enyl N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamate (CID 54378636) is hex-1-enyl N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for hex-1-enyl N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamate?
The canonical SMILES for hex-1-enyl N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamate is CCCCC=COC(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C.
What is the InChIKey of hex-1-enyl N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamate?
The InChIKey is UYIUDKJJTNGEJU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-6-7-8-9-12-23-18(22)20-16(13-15(4)5)17(21)19-11-10-14(2)3/h9,12,14-16H,6-8,10-11,13H2,1-5H3,(H,19,21)(H,20,22)/t16-/m0/s1.
What are the key properties of hex-1-enyl N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamate?
hex-1-enyl N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamate has a molecular weight of 326.48 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-enyl N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 54378636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).