tert-butyl N-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]carbamate

C21H28N2O3 — CID 174718495

IUPACtert-butyl N-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN[C@H](COCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H28N2O3/c1-21(2,3)26-20(24)23-22-19(14-17-10-6-4-7-11-17)16-25-15-18-12-8-5-9-13-18/h4-13,19,22H,14-16H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKeyKFJLJTVGOJKTGT-IBGZPJMESA-N
MW356.47 g/mol
LogP3.84
Rot. Bonds8

About tert-butyl N-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]carbamate

tert-butyl N-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]carbamate (PubChem CID 174718495) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]carbamate
PubChem CID174718495
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nametert-butyl N-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN[C@H](COCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H28N2O3/c1-21(2,3)26-20(24)23-22-19(14-17-10-6-4-7-11-17)16-25-15-18-12-8-5-9-13-18/h4-13,19,22H,14-16H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKeyKFJLJTVGOJKTGT-IBGZPJMESA-N
XLogP3.84
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoic acid
CID 102427058
tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate
CID 23034546
tert-butyl N-[1-(furan-2-yl)-3-phenylmethoxypropan-2-yl]carbamate
CID 132916154
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
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-[4-(4-methylphenyl)-1-phenylmethoxybutan-2-yl]carbamate
CID 122389860
tert-butyl N-[(2S,3R)-3-fluoro-2-hydroxy-4-phenylmethoxybutyl]carbamate
CID 140879382

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]carbamate (CID 174718495) is tert-butyl N-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]carbamate is CC(C)(C)OC(=O)NN[C@H](COCc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]carbamate?
The InChIKey is KFJLJTVGOJKTGT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N2O3/c1-21(2,3)26-20(24)23-22-19(14-17-10-6-4-7-11-17)16-25-15-18-12-8-5-9-13-18/h4-13,19,22H,14-16H2,1-3H3,(H,23,24)/t19-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]carbamate?
tert-butyl N-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]carbamate has a molecular weight of 356.47 g/mol, XLogP of 3.84, 8 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-phenyl-3-phenylmethoxypropan-2-yl]amino]carbamate is sourced from PubChem (CID 174718495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).