benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate

C22H25NO4 — CID 101429847

IUPACbenzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
SMILESC=C[C@@H](c1ccccc1)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25NO4/c1-5-19(18-14-10-7-11-15-18)23(21(25)27-22(2,3)4)20(24)26-16-17-12-8-6-9-13-17/h5-15,19H,1,16H2,2-4H3/t19-/m0/s1
InChIKeyKSHGSCUKVGNICM-IBGZPJMESA-N
MW367.45 g/mol
LogP5.49
Rot. Bonds5

About benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate

benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate (PubChem CID 101429847) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
PubChem CID101429847
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namebenzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
SMILESC=C[C@@H](c1ccccc1)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25NO4/c1-5-19(18-14-10-7-11-15-18)23(21(25)27-22(2,3)4)20(24)26-16-17-12-8-6-9-13-17/h5-15,19H,1,16H2,2-4H3/t19-/m0/s1
InChIKeyKSHGSCUKVGNICM-IBGZPJMESA-N
XLogP5.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
CID 25185789
tert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 23630653
methyl (2R,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypent-4-enoate
CID 50900626
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-5-oxopentanoate
CID 10788315
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 58890811
methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate
CID 134837645
(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 141142502
tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate
CID 101489107
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
[(2R)-2-[[(2S)-2-[benzyl(phenylmethoxycarbonyl)amino]pent-4-enoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-3-enyl] acetate
CID 11307380

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate?
The IUPAC name of benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate (CID 101429847) is benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate is C=C[C@@H](c1ccccc1)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate?
The InChIKey is KSHGSCUKVGNICM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25NO4/c1-5-19(18-14-10-7-11-15-18)23(21(25)27-22(2,3)4)20(24)26-16-17-12-8-6-9-13-17/h5-15,19H,1,16H2,2-4H3/t19-/m0/s1.
What are the key properties of benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate?
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate has a molecular weight of 367.45 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate is sourced from PubChem (CID 101429847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).