tert-butyl N-[(2S)-1-(4-azidoanilino)-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate

C20H22ClN5O3 — CID 154953650

IUPACtert-butyl N-[(2S)-1-(4-azidoanilino)-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)Nc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C20H22ClN5O3/c1-20(2,3)29-19(28)24-17(12-13-6-4-5-7-16(13)21)18(27)23-14-8-10-15(11-9-14)25-26-22/h4-11,17H,12H2,1-3H3,(H,23,27)(H,24,28)/t17-/m0/s1
InChIKeySXOVIQVBMPVSSK-KRWDZBQOSA-N
MW415.88 g/mol
LogP5.36
Rot. Bonds6

About tert-butyl N-[(2S)-1-(4-azidoanilino)-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(4-azidoanilino)-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 154953650) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-azidoanilino)-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-azidoanilino)-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID154953650
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Nametert-butyl N-[(2S)-1-(4-azidoanilino)-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)Nc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C20H22ClN5O3/c1-20(2,3)29-19(28)24-17(12-13-6-4-5-7-16(13)21)18(27)23-14-8-10-15(11-9-14)25-26-22/h4-11,17H,12H2,1-3H3,(H,23,27)(H,24,28)/t17-/m0/s1
InChIKeySXOVIQVBMPVSSK-KRWDZBQOSA-N
XLogP5.36
TPSA116.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
tert-butyl N-[1-(2-chlorophenyl)propan-2-yl]carbamate
CID 63789387
(3S)-4-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761563
methyl (2S)-3-(3-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104095
tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate
CID 155748235
4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66996981
N-(4-azidophenyl)-2-methylbutanamide
CID 58616737
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 52877966
tert-butyl N-[(2S)-1-(3-bromo-4-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126004815
tert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91607496
tert-butyl N-[(2S)-1-anilino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69346672
benzyl 2-[4-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate
CID 10581107

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-azidoanilino)-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-azidoanilino)-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate (CID 154953650) is tert-butyl N-[(2S)-1-(4-azidoanilino)-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-azidoanilino)-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-azidoanilino)-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)Nc1ccc(N=[N+]=[N-])cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-azidoanilino)-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is SXOVIQVBMPVSSK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-20(2,3)29-19(28)24-17(12-13-6-4-5-7-16(13)21)18(27)23-14-8-10-15(11-9-14)25-26-22/h4-11,17H,12H2,1-3H3,(H,23,27)(H,24,28)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-azidoanilino)-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-azidoanilino)-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 415.88 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4-azidoanilino)-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 154953650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).