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

C23H38N2O3 — CID 69359103

IUPACtert-butyl N-[(2S,3R)-4-[(2,2-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCCC1(C)C
InChIInChI=1S/C23H38N2O3/c1-22(2,3)28-21(27)25-18(15-17-11-7-6-8-12-17)19(26)16-24-20-13-9-10-14-23(20,4)5/h6-8,11-12,18-20,24,26H,9-10,13-16H2,1-5H3,(H,25,27)/t18-,19+,20?/m0/s1
InChIKeyCZNUGDYDGNNULB-ABZYKWASSA-N
MW390.57 g/mol
LogP4.04
Rot. Bonds7

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

tert-butyl N-[(2S,3R)-4-[(2,2-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 69359103) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-4-[(2,2-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-4-[(2,2-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID69359103
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Nametert-butyl N-[(2S,3R)-4-[(2,2-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCCC1(C)C
InChIInChI=1S/C23H38N2O3/c1-22(2,3)28-21(27)25-18(15-17-11-7-6-8-12-17)19(26)16-24-20-13-9-10-14-23(20,4)5/h6-8,11-12,18-20,24,26H,9-10,13-16H2,1-5H3,(H,25,27)/t18-,19+,20?/m0/s1
InChIKeyCZNUGDYDGNNULB-ABZYKWASSA-N
XLogP4.04
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl N-[(2S,3R)-4-[(1-ethylcyclobutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 91564469
tert-butyl N-[(2S,3R)-4-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 71519823
cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid
CID 70058423
tert-butyl N-[(2S,3S)-4-[[(3R)-3-[(1,5-dihydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 56976325
tert-butyl N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylmethylamino)-1-phenylbutan-2-yl]carbamate
CID 69428367
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 70047550
tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylbutan-2-ylamino)-1-phenylbutan-2-yl]carbamate
CID 69429687
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
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)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
CID 142012207

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-4-[(2,2-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-4-[(2,2-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 69359103) is tert-butyl N-[(2S,3R)-4-[(2,2-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-4-[(2,2-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-4-[(2,2-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCCC1(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-4-[(2,2-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is CZNUGDYDGNNULB-ABZYKWASSA-N. The full InChI is InChI=1S/C23H38N2O3/c1-22(2,3)28-21(27)25-18(15-17-11-7-6-8-12-17)19(26)16-24-20-13-9-10-14-23(20,4)5/h6-8,11-12,18-20,24,26H,9-10,13-16H2,1-5H3,(H,25,27)/t18-,19+,20?/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-4-[(2,2-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-4-[(2,2-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 390.57 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-4-[(2,2-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 69359103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).