tert-butyl N-[(1S)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate

C23H29ClN2O3 — CID 163242383

IUPACtert-butyl N-[(1S)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C23H29ClN2O3/c1-22(2,3)29-21(28)25-19(17-9-7-6-8-10-17)20(27)26-23(4,5)15-16-11-13-18(24)14-12-16/h6-14,19H,15H2,1-5H3,(H,25,28)(H,26,27)/t19-/m0/s1
InChIKeyCPANITGHHMWTRA-IBGZPJMESA-N
MW416.95 g/mol
LogP5.04
Rot. Bonds6

About tert-butyl N-[(1S)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 163242383) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate
PubChem CID163242383
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Nametert-butyl N-[(1S)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C23H29ClN2O3/c1-22(2,3)29-21(28)25-19(17-9-7-6-8-10-17)20(27)26-23(4,5)15-16-11-13-18(24)14-12-16/h6-14,19H,15H2,1-5H3,(H,25,28)(H,26,27)/t19-/m0/s1
InChIKeyCPANITGHHMWTRA-IBGZPJMESA-N
XLogP5.04
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.95
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1S)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate with MolForge

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Related Compounds

(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate
CID 87741813
tert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate
CID 110605601
tert-butyl N-[2-(methoxyamino)-2-oxo-1-phenylethyl]carbamate
CID 110611851
tert-butyl N-[(1S)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 101461135
tert-butyl N-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]carbamate
CID 110406811
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl N-[(1S)-2-[2-(4-fluorophenyl)ethylamino]-2-oxo-1-phenylethyl]carbamate
CID 69267743
methyl (2S)-3-(4-chlorophenyl)-2-[[(2R)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetyl]amino]-2-phenylacetyl]amino]propanoate
CID 10876879
tert-butyl N-[(1S)-3-hydroxy-2-oxo-1-phenylpropyl]carbamate
CID 91260238

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate (CID 163242383) is tert-butyl N-[(1S)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate is CC(C)(Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is CPANITGHHMWTRA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29ClN2O3/c1-22(2,3)29-21(28)25-19(17-9-7-6-8-10-17)20(27)26-23(4,5)15-16-11-13-18(24)14-12-16/h6-14,19H,15H2,1-5H3,(H,25,28)(H,26,27)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate?
tert-butyl N-[(1S)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 416.95 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 163242383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).