tert-butyl N-[(1S)-2-phenyl-1-(propan-2-ylcarbamoylamino)ethyl]carbamate

C17H27N3O3 — CID 177483489

IUPACtert-butyl N-[(1S)-2-phenyl-1-(propan-2-ylcarbamoylamino)ethyl]carbamate
SMILESCC(C)NC(=O)N[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O3/c1-12(2)18-15(21)19-14(11-13-9-7-6-8-10-13)20-16(22)23-17(3,4)5/h6-10,12,14H,11H2,1-5H3,(H,20,22)(H2,18,19,21)/t14-/m0/s1
InChIKeyLDBGOUXPFYLRRL-AWEZNQCLSA-N
MW321.42 g/mol
LogP2.79
Rot. Bonds5

About tert-butyl N-[(1S)-2-phenyl-1-(propan-2-ylcarbamoylamino)ethyl]carbamate

tert-butyl N-[(1S)-2-phenyl-1-(propan-2-ylcarbamoylamino)ethyl]carbamate (PubChem CID 177483489) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-phenyl-1-(propan-2-ylcarbamoylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-phenyl-1-(propan-2-ylcarbamoylamino)ethyl]carbamate
PubChem CID177483489
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl N-[(1S)-2-phenyl-1-(propan-2-ylcarbamoylamino)ethyl]carbamate
SMILESCC(C)NC(=O)N[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O3/c1-12(2)18-15(21)19-14(11-13-9-7-6-8-10-13)20-16(22)23-17(3,4)5/h6-10,12,14H,11H2,1-5H3,(H,20,22)(H2,18,19,21)/t14-/m0/s1
InChIKeyLDBGOUXPFYLRRL-AWEZNQCLSA-N
XLogP2.79
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate
CID 16680416
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2R,3S)-3-hydroxy-4-phenylbutan-2-yl]carbamate
CID 96581873
tert-butyl N-[(1R)-3-methyl-1-(propan-2-ylcarbamoylamino)butyl]carbamate
CID 139190271
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10015626
tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-(2-phenyl-1-trimethylsilylethyl)carbamate
CID 22399693
CID 101486195
CID 101486195
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-phenyl-1-(propan-2-ylcarbamoylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-phenyl-1-(propan-2-ylcarbamoylamino)ethyl]carbamate (CID 177483489) is tert-butyl N-[(1S)-2-phenyl-1-(propan-2-ylcarbamoylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-phenyl-1-(propan-2-ylcarbamoylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-phenyl-1-(propan-2-ylcarbamoylamino)ethyl]carbamate is CC(C)NC(=O)N[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-2-phenyl-1-(propan-2-ylcarbamoylamino)ethyl]carbamate?
The InChIKey is LDBGOUXPFYLRRL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-12(2)18-15(21)19-14(11-13-9-7-6-8-10-13)20-16(22)23-17(3,4)5/h6-10,12,14H,11H2,1-5H3,(H,20,22)(H2,18,19,21)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-phenyl-1-(propan-2-ylcarbamoylamino)ethyl]carbamate?
tert-butyl N-[(1S)-2-phenyl-1-(propan-2-ylcarbamoylamino)ethyl]carbamate has a molecular weight of 321.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-phenyl-1-(propan-2-ylcarbamoylamino)ethyl]carbamate is sourced from PubChem (CID 177483489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).