tert-butyl N-[(1R,2R)-1-[benzyl(hydroxy)amino]-3-hydroxy-1-phenylpropan-2-yl]carbamate

C21H28N2O4 — CID 134927164

IUPACtert-butyl N-[(1R,2R)-1-[benzyl(hydroxy)amino]-3-hydroxy-1-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)[C@@H](c1ccccc1)N(O)Cc1ccccc1
InChIInChI=1S/C21H28N2O4/c1-21(2,3)27-20(25)22-18(15-24)19(17-12-8-5-9-13-17)23(26)14-16-10-6-4-7-11-16/h4-13,18-19,24,26H,14-15H2,1-3H3,(H,22,25)/t18-,19+/m0/s1
InChIKeyVQDUQEOCDLQXTI-RBUKOAKNSA-N
MW372.47 g/mol
LogP3.50
Rot. Bonds7

About tert-butyl N-[(1R,2R)-1-[benzyl(hydroxy)amino]-3-hydroxy-1-phenylpropan-2-yl]carbamate

tert-butyl N-[(1R,2R)-1-[benzyl(hydroxy)amino]-3-hydroxy-1-phenylpropan-2-yl]carbamate (PubChem CID 134927164) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-1-[benzyl(hydroxy)amino]-3-hydroxy-1-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-1-[benzyl(hydroxy)amino]-3-hydroxy-1-phenylpropan-2-yl]carbamate
PubChem CID134927164
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Nametert-butyl N-[(1R,2R)-1-[benzyl(hydroxy)amino]-3-hydroxy-1-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)[C@@H](c1ccccc1)N(O)Cc1ccccc1
InChIInChI=1S/C21H28N2O4/c1-21(2,3)27-20(25)22-18(15-24)19(17-12-8-5-9-13-17)23(26)14-16-10-6-4-7-11-16/h4-13,18-19,24,26H,14-15H2,1-3H3,(H,22,25)/t18-,19+/m0/s1
InChIKeyVQDUQEOCDLQXTI-RBUKOAKNSA-N
XLogP3.50
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Di-Tert-Butyl {iminobis[(2s,3s)-3-Hydroxy-1-Phenylbutane-4,2-Diyl]}biscarbamate
CID 447617
propan-2-yl N-[(2S,3R)-3-hydroxy-4-{[(2R,3S)-2-hydroxy-4-phenyl-3-{[(propan-2-yloxy)carbonyl]amino}butyl]amino}-1-phenylbutan-2-yl]carbamate
CID 455715
L-Iditol, 1,2,5,6-tetradeoxy-2,5-bis(((1,1-dimethylethoxy)carbonyl)amino)-1,6-diphenyl-
CID 452451
L-Altritol, 1,2,5,6-tetradeoxy-2,5-bis(((1,1-dimethylethoxy)carbonyl)amino)-1,6-diphenyl-
CID 452453
tert-butyl N-[(1S,2S,4S)-1-benzyl-4-(tert-butoxycarbonylamino)-2-hydroxy-5-phenyl-pentyl]carbamate
CID 454384
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 2733675
2,2-dimethylpropyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(2,2-dimethylpropoxy)carbonyl]amino}-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 455716
tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(tert-butoxy)carbonyl](methyl)amino}-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 455720
Aminodiol deriv. 15a
CID 455712
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
((1S,2S,3S,4S)-1-Benzyl-4-tert-butoxycarbonylamino-2,3-dihydroxy-5-phenyl-pentyl)-carbamic acid tert-butyl ester
CID 10255433
(2-hydroxy-1,1-dimethyl-ethyl) N-[(1S,2R)-1-benzyl-2-hydroxy-3-[[(2R,3S)-2-hydroxy-3-[(2-hydroxy-1,1-dimethyl-ethoxy)carbonylamino]-4-phenyl-butyl]amino]propyl]carbamate
CID 460479

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-1-[benzyl(hydroxy)amino]-3-hydroxy-1-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-1-[benzyl(hydroxy)amino]-3-hydroxy-1-phenylpropan-2-yl]carbamate (CID 134927164) is tert-butyl N-[(1R,2R)-1-[benzyl(hydroxy)amino]-3-hydroxy-1-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-1-[benzyl(hydroxy)amino]-3-hydroxy-1-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-1-[benzyl(hydroxy)amino]-3-hydroxy-1-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CO)[C@@H](c1ccccc1)N(O)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(1R,2R)-1-[benzyl(hydroxy)amino]-3-hydroxy-1-phenylpropan-2-yl]carbamate?
The InChIKey is VQDUQEOCDLQXTI-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-21(2,3)27-20(25)22-18(15-24)19(17-12-8-5-9-13-17)23(26)14-16-10-6-4-7-11-16/h4-13,18-19,24,26H,14-15H2,1-3H3,(H,22,25)/t18-,19+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2R)-1-[benzyl(hydroxy)amino]-3-hydroxy-1-phenylpropan-2-yl]carbamate?
tert-butyl N-[(1R,2R)-1-[benzyl(hydroxy)amino]-3-hydroxy-1-phenylpropan-2-yl]carbamate has a molecular weight of 372.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-1-[benzyl(hydroxy)amino]-3-hydroxy-1-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 134927164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).