tert-butyl N-[(2S)-1-[[(1S,2R,4S)-2-methoxy-4-phenylmethoxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C24H38N2O5S — CID 91049046

IUPACtert-butyl N-[(2S)-1-[[(1S,2R,4S)-2-methoxy-4-phenylmethoxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCO[C@@H]1C[C@@H](OCc2ccccc2)CC[C@@H]1NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H38N2O5S/c1-24(2,3)31-23(28)26-20(13-14-32-5)22(27)25-19-12-11-18(15-21(19)29-4)30-16-17-9-7-6-8-10-17/h6-10,18-21H,11-16H2,1-5H3,(H,25,27)(H,26,28)/t18-,19-,20-,21+/m0/s1
InChIKeyLHDYLXPCKHTPFM-XSDIEEQYSA-N
MW466.64 g/mol
LogP3.90
Rot. Bonds10

About tert-butyl N-[(2S)-1-[[(1S,2R,4S)-2-methoxy-4-phenylmethoxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(1S,2R,4S)-2-methoxy-4-phenylmethoxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 91049046) has the molecular formula C24H38N2O5S and a molecular weight of 466.64 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S,2R,4S)-2-methoxy-4-phenylmethoxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(1S,2R,4S)-2-methoxy-4-phenylmethoxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID91049046
Molecular FormulaC24H38N2O5S
Molecular Weight466.64 g/mol
Exact Mass466.25
IUPAC Nametert-butyl N-[(2S)-1-[[(1S,2R,4S)-2-methoxy-4-phenylmethoxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCO[C@@H]1C[C@@H](OCc2ccccc2)CC[C@@H]1NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H38N2O5S/c1-24(2,3)31-23(28)26-20(13-14-32-5)22(27)25-19-12-11-18(15-21(19)29-4)30-16-17-9-7-6-8-10-17/h6-10,18-21H,11-16H2,1-5H3,(H,25,27)(H,26,28)/t18-,19-,20-,21+/m0/s1
InChIKeyLHDYLXPCKHTPFM-XSDIEEQYSA-N
XLogP3.90
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.64
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[[(1S,2R,4S)-2-methoxy-4-phenylmethoxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 124528142
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13454474
tert-butyl N-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamate
CID 58216148
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate
CID 11136146
3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid
CID 108767626
[4-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(methylsulfonylmethyl)cyclohexyl]carbamic acid
CID 21074947
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 175771321
benzyl (Z)-8-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]oct-5-enoate
CID 146568723
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-phenylmethoxycyclobutyl)oxyphenyl]propanoic acid
CID 123357266
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate
CID 158364614

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S,2R,4S)-2-methoxy-4-phenylmethoxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(1S,2R,4S)-2-methoxy-4-phenylmethoxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 91049046) is tert-butyl N-[(2S)-1-[[(1S,2R,4S)-2-methoxy-4-phenylmethoxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S,2R,4S)-2-methoxy-4-phenylmethoxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S,2R,4S)-2-methoxy-4-phenylmethoxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CO[C@@H]1C[C@@H](OCc2ccccc2)CC[C@@H]1NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S,2R,4S)-2-methoxy-4-phenylmethoxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LHDYLXPCKHTPFM-XSDIEEQYSA-N. The full InChI is InChI=1S/C24H38N2O5S/c1-24(2,3)31-23(28)26-20(13-14-32-5)22(27)25-19-12-11-18(15-21(19)29-4)30-16-17-9-7-6-8-10-17/h6-10,18-21H,11-16H2,1-5H3,(H,25,27)(H,26,28)/t18-,19-,20-,21+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1S,2R,4S)-2-methoxy-4-phenylmethoxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(1S,2R,4S)-2-methoxy-4-phenylmethoxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 466.64 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(1S,2R,4S)-2-methoxy-4-phenylmethoxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91049046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).