tert-butyl N-methyl-N-[(2S)-4-(pent-4-enoylamino)butan-2-yl]carbamate

C15H28N2O3 — CID 97019603

IUPACtert-butyl N-methyl-N-[(2S)-4-(pent-4-enoylamino)butan-2-yl]carbamate
SMILESC=CCCC(=O)NCC[C@H](C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O3/c1-7-8-9-13(18)16-11-10-12(2)17(6)14(19)20-15(3,4)5/h7,12H,1,8-11H2,2-6H3,(H,16,18)/t12-/m0/s1
InChIKeyDVFBWPIGOSVXRB-LBPRGKRZSA-N
MW284.40 g/mol
LogP2.71
Rot. Bonds7

About tert-butyl N-methyl-N-[(2S)-4-(pent-4-enoylamino)butan-2-yl]carbamate

tert-butyl N-methyl-N-[(2S)-4-(pent-4-enoylamino)butan-2-yl]carbamate (PubChem CID 97019603) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-4-(pent-4-enoylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2S)-4-(pent-4-enoylamino)butan-2-yl]carbamate
PubChem CID97019603
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nametert-butyl N-methyl-N-[(2S)-4-(pent-4-enoylamino)butan-2-yl]carbamate
SMILESC=CCCC(=O)NCC[C@H](C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O3/c1-7-8-9-13(18)16-11-10-12(2)17(6)14(19)20-15(3,4)5/h7,12H,1,8-11H2,2-6H3,(H,16,18)/t12-/m0/s1
InChIKeyDVFBWPIGOSVXRB-LBPRGKRZSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
tert-butyl N-[2-(but-3-enylamino)-2-oxoethyl]-N-(2-hydroxypropyl)carbamate
CID 91477046
tert-butyl N-[4-[(N'-butylcarbamimidoyl)amino]butan-2-yl]-N-methylcarbamate;hydroiodide
CID 111811577
N-[2-(dimethylamino)ethyl]pent-4-enamide
CID 158602518
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl N-pent-4-enoyl-N-prop-2-enylcarbamate
CID 46201500
tert-butyl N-methyl-N-[4-[methyl(propan-2-yl)amino]pentan-2-yl]carbamate
CID 146561682
tert-butyl N-[4-(3-methylbutylamino)-4-oxobutyl]carbamate
CID 24689253
tert-butyl N-(2-oxohex-5-enyl)carbamate
CID 178201050
tert-butyl N-butan-2-yl-N-prop-2-enylcarbamate
CID 10375927
tert-butyl N-butyl-N-hex-5-en-2-ylcarbamate
CID 10355020
tert-butyl N-(4-chloro-3-oxobutan-2-yl)-N-methylcarbamate
CID 104701196

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-4-(pent-4-enoylamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(2S)-4-(pent-4-enoylamino)butan-2-yl]carbamate (CID 97019603) is tert-butyl N-methyl-N-[(2S)-4-(pent-4-enoylamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-4-(pent-4-enoylamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(2S)-4-(pent-4-enoylamino)butan-2-yl]carbamate is C=CCCC(=O)NCC[C@H](C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(2S)-4-(pent-4-enoylamino)butan-2-yl]carbamate?
The InChIKey is DVFBWPIGOSVXRB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-7-8-9-13(18)16-11-10-12(2)17(6)14(19)20-15(3,4)5/h7,12H,1,8-11H2,2-6H3,(H,16,18)/t12-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(2S)-4-(pent-4-enoylamino)butan-2-yl]carbamate?
tert-butyl N-methyl-N-[(2S)-4-(pent-4-enoylamino)butan-2-yl]carbamate has a molecular weight of 284.40 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2S)-4-(pent-4-enoylamino)butan-2-yl]carbamate is sourced from PubChem (CID 97019603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).