tert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate

C19H28N2O3 — CID 145213966

IUPACtert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)c1ccccc1C
InChIInChI=1S/C19H28N2O3/c1-7-10-16(21-18(23)24-19(4,5)6)17(22)20-14(3)15-12-9-8-11-13(15)2/h7-9,11-12,14,16H,1,10H2,2-6H3,(H,20,22)(H,21,23)/t14?,16-/m0/s1
InChIKeyCZRSQPBDXNOCEJ-WMCAAGNKSA-N
MW332.44 g/mol
LogP3.64
Rot. Bonds6

About tert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate

tert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate (PubChem CID 145213966) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate
PubChem CID145213966
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nametert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)c1ccccc1C
InChIInChI=1S/C19H28N2O3/c1-7-10-16(21-18(23)24-19(4,5)6)17(22)20-14(3)15-12-9-8-11-13(15)2/h7-9,11-12,14,16H,1,10H2,2-6H3,(H,20,22)(H,21,23)/t14?,16-/m0/s1
InChIKeyCZRSQPBDXNOCEJ-WMCAAGNKSA-N
XLogP3.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 54393368
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate
CID 163901236
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213646
methyl N-[1-(2-methylphenyl)ethyl]carbamate
CID 112683657
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057294
tert-butyl N-[2-[[(1R)-1-(2-methylphenyl)ethyl]amino]propyl]carbamate
CID 103390508
(2S)-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid
CID 154034502
tert-butyl N-(4-phenylhept-6-en-2-yl)carbamate
CID 141150308
tert-butyl N-[1-oxo-1-(N-prop-2-enylanilino)pent-4-en-2-yl]carbamate
CID 77475220
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]-3-naphthalen-2-ylpent-4-enoate
CID 171544517

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate (CID 145213966) is tert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate is C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)c1ccccc1C.
What is the InChIKey of tert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate?
The InChIKey is CZRSQPBDXNOCEJ-WMCAAGNKSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-7-10-16(21-18(23)24-19(4,5)6)17(22)20-14(3)15-12-9-8-11-13(15)2/h7-9,11-12,14,16H,1,10H2,2-6H3,(H,20,22)(H,21,23)/t14?,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate?
tert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate has a molecular weight of 332.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate is sourced from PubChem (CID 145213966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).