tert-butyl N-[(2R)-1-[benzyl(pent-4-enyl)amino]-1-oxopent-4-en-2-yl]carbamate

C22H32N2O3 — CID 102454959

IUPACtert-butyl N-[(2R)-1-[benzyl(pent-4-enyl)amino]-1-oxopent-4-en-2-yl]carbamate
SMILESC=CCCCN(Cc1ccccc1)C(=O)[C@@H](CC=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O3/c1-6-8-12-16-24(17-18-14-10-9-11-15-18)20(25)19(13-7-2)23-21(26)27-22(3,4)5/h6-7,9-11,14-15,19H,1-2,8,12-13,16-17H2,3-5H3,(H,23,26)/t19-/m1/s1
InChIKeyYFLWEDRDCVUHQB-LJQANCHMSA-N
MW372.51 g/mol
LogP4.45
Rot. Bonds10

About tert-butyl N-[(2R)-1-[benzyl(pent-4-enyl)amino]-1-oxopent-4-en-2-yl]carbamate

tert-butyl N-[(2R)-1-[benzyl(pent-4-enyl)amino]-1-oxopent-4-en-2-yl]carbamate (PubChem CID 102454959) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[benzyl(pent-4-enyl)amino]-1-oxopent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[benzyl(pent-4-enyl)amino]-1-oxopent-4-en-2-yl]carbamate
PubChem CID102454959
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Nametert-butyl N-[(2R)-1-[benzyl(pent-4-enyl)amino]-1-oxopent-4-en-2-yl]carbamate
SMILESC=CCCCN(Cc1ccccc1)C(=O)[C@@H](CC=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O3/c1-6-8-12-16-24(17-18-14-10-9-11-15-18)20(25)19(13-7-2)23-21(26)27-22(3,4)5/h6-7,9-11,14-15,19H,1-2,8,12-13,16-17H2,3-5H3,(H,23,26)/t19-/m1/s1
InChIKeyYFLWEDRDCVUHQB-LJQANCHMSA-N
XLogP4.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
tert-butyl N-[1-oxo-1-(N-prop-2-enylanilino)pent-4-en-2-yl]carbamate
CID 77475220
benzyl-[6-[bis[[4-(trifluoromethoxy)phenyl]methyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 175290722
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate
CID 86726294
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 11304649
dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 67061831
(2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 68690827
methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 77254120
tert-butyl N-[(2S)-1-[benzyl-[3-[benzyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10628201
tri(propan-2-yl)silyl N-benzyl-N-pent-4-enylcarbamate
CID 57382243

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[benzyl(pent-4-enyl)amino]-1-oxopent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[benzyl(pent-4-enyl)amino]-1-oxopent-4-en-2-yl]carbamate (CID 102454959) is tert-butyl N-[(2R)-1-[benzyl(pent-4-enyl)amino]-1-oxopent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[benzyl(pent-4-enyl)amino]-1-oxopent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[benzyl(pent-4-enyl)amino]-1-oxopent-4-en-2-yl]carbamate is C=CCCCN(Cc1ccccc1)C(=O)[C@@H](CC=C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[benzyl(pent-4-enyl)amino]-1-oxopent-4-en-2-yl]carbamate?
The InChIKey is YFLWEDRDCVUHQB-LJQANCHMSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-6-8-12-16-24(17-18-14-10-9-11-15-18)20(25)19(13-7-2)23-21(26)27-22(3,4)5/h6-7,9-11,14-15,19H,1-2,8,12-13,16-17H2,3-5H3,(H,23,26)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[benzyl(pent-4-enyl)amino]-1-oxopent-4-en-2-yl]carbamate?
tert-butyl N-[(2R)-1-[benzyl(pent-4-enyl)amino]-1-oxopent-4-en-2-yl]carbamate has a molecular weight of 372.51 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[benzyl(pent-4-enyl)amino]-1-oxopent-4-en-2-yl]carbamate is sourced from PubChem (CID 102454959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).