tert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C23H35NO3 — CID 70047550

IUPACtert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESC=C[C@@H]1CCCCC1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H35NO3/c1-5-18-13-9-10-14-19(18)16-21(25)20(15-17-11-7-6-8-12-17)24-22(26)27-23(2,3)4/h5-8,11-12,18-21,25H,1,9-10,13-16H2,2-4H3,(H,24,26)/t18-,19?,20+,21-/m1/s1
InChIKeyVZRUUJDUUMTMRU-AQVYBEIESA-N
MW373.54 g/mol
LogP4.87
Rot. Bonds7

About tert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 70047550) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID70047550
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Nametert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESC=C[C@@H]1CCCCC1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H35NO3/c1-5-18-13-9-10-14-19(18)16-21(25)20(15-17-11-7-6-8-12-17)24-22(26)27-23(2,3)4/h5-8,11-12,18-21,25H,1,9-10,13-16H2,2-4H3,(H,24,26)/t18-,19?,20+,21-/m1/s1
InChIKeyVZRUUJDUUMTMRU-AQVYBEIESA-N
XLogP4.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid
CID 70058423
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl(prop-2-enyl)amino]-1-phenylbutan-2-yl]carbamate;ethane
CID 91162775
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
tert-butyl N-[(2S,3R)-4-[(2,2-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 69359103
tert-butyl N-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-1-phenylheptan-2-yl]carbamate
CID 10404599
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[(2S,3R)-5-benzyl-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 11315041
tert-butyl N-[(2S,3R)-4-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 71519823
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 70047550) is tert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate is C=C[C@@H]1CCCCC1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is VZRUUJDUUMTMRU-AQVYBEIESA-N. The full InChI is InChI=1S/C23H35NO3/c1-5-18-13-9-10-14-19(18)16-21(25)20(15-17-11-7-6-8-12-17)24-22(26)27-23(2,3)4/h5-8,11-12,18-21,25H,1,9-10,13-16H2,2-4H3,(H,24,26)/t18-,19?,20+,21-/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 373.54 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 70047550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).