tert-butyl N-[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate

C24H38N2O4 — CID 164538072

IUPACtert-butyl N-[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)C(=O)NC[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H38N2O4/c1-16(2)19-13-12-17(3)14-24(19,29)21(27)25-15-20(18-10-8-7-9-11-18)26-22(28)30-23(4,5)6/h7-11,16-17,19-20,29H,12-15H2,1-6H3,(H,25,27)(H,26,28)/t17-,19+,20-,24+/m1/s1
InChIKeyMQXZYIAHBRKCJA-CWMLTSOLSA-N
MW418.58 g/mol
LogP4.19
Rot. Bonds6

About tert-butyl N-[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate (PubChem CID 164538072) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate
PubChem CID164538072
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Nametert-butyl N-[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)C(=O)NC[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H38N2O4/c1-16(2)19-13-12-17(3)14-24(19,29)21(27)25-15-20(18-10-8-7-9-11-18)26-22(28)30-23(4,5)6/h7-11,16-17,19-20,29H,12-15H2,1-6H3,(H,25,27)(H,26,28)/t17-,19+,20-,24+/m1/s1
InChIKeyMQXZYIAHBRKCJA-CWMLTSOLSA-N
XLogP4.19
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 164537933
tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate
CID 126629581
tert-butyl N-[2-[(2-methylcyclopentyl)amino]-1-phenylethyl]carbamate
CID 103748481
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 171432845
tert-butyl N-[2-(cyclopentylamino)-1-phenylethyl]carbamate
CID 103700824
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 126647652
tert-butyl N-[(1R)-2-[(2-methyl-1-piperidin-4-ylpropyl)amino]-1-phenylethyl]carbamate
CID 69313098
tert-butyl N-[2-[(2-methyloxolan-3-yl)amino]-1-phenylethyl]carbamate
CID 103827885
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 129275336
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid
CID 107241106
tert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide
CID 111759588

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate (CID 164538072) is tert-butyl N-[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate is CC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)C(=O)NC[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate?
The InChIKey is MQXZYIAHBRKCJA-CWMLTSOLSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-16(2)19-13-12-17(3)14-24(19,29)21(27)25-15-20(18-10-8-7-9-11-18)26-22(28)30-23(4,5)6/h7-11,16-17,19-20,29H,12-15H2,1-6H3,(H,25,27)(H,26,28)/t17-,19+,20-,24+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate?
tert-butyl N-[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate has a molecular weight of 418.58 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate is sourced from PubChem (CID 164538072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).