tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate

C23H35N3O5S — CID 58783471

IUPACtert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)[C@H](CSCC1CCCCC1)NC(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H35N3O5S/c1-16(18-10-12-19(13-11-18)26(29)30)24-21(27)20(25-22(28)31-23(2,3)4)15-32-14-17-8-6-5-7-9-17/h10-13,16-17,20H,5-9,14-15H2,1-4H3,(H,24,27)(H,25,28)/t16-,20+/m1/s1
InChIKeyFMKJELMUAQAGJC-UZLBHIALSA-N
MW465.62 g/mol
LogP4.98
Rot. Bonds9

About tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 58783471) has the molecular formula C23H35N3O5S and a molecular weight of 465.62 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID58783471
Molecular FormulaC23H35N3O5S
Molecular Weight465.62 g/mol
Exact Mass465.23
IUPAC Nametert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)[C@H](CSCC1CCCCC1)NC(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H35N3O5S/c1-16(18-10-12-19(13-11-18)26(29)30)24-21(27)20(25-22(28)31-23(2,3)4)15-32-14-17-8-6-5-7-9-17/h10-13,16-17,20H,5-9,14-15H2,1-4H3,(H,24,27)(H,25,28)/t16-,20+/m1/s1
InChIKeyFMKJELMUAQAGJC-UZLBHIALSA-N
XLogP4.98
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-3-N-tert-butyl-4-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-3,4-dicarboxamide
CID 59794461
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
tert-butyl N-[(2R)-3-cyclohexyl-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-sulfanylidenebutan-2-yl]carbamate
CID 87823113
tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxycyclohexyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 58783503
tert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate
CID 18173426
(2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 57312842
tert-butyl N-[3-cyclohexyl-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 68714876
tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)amino]propan-2-yl]carbamate
CID 58783521
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)methylamino]propan-2-yl]carbamate
CID 58783511
tert-butyl N-[(2S)-4-chloro-1-cyclohexyl-3-oxobutan-2-yl]carbamate
CID 10063585

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate (CID 58783471) is tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)[C@H](CSCC1CCCCC1)NC(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is FMKJELMUAQAGJC-UZLBHIALSA-N. The full InChI is InChI=1S/C23H35N3O5S/c1-16(18-10-12-19(13-11-18)26(29)30)24-21(27)20(25-22(28)31-23(2,3)4)15-32-14-17-8-6-5-7-9-17/h10-13,16-17,20H,5-9,14-15H2,1-4H3,(H,24,27)(H,25,28)/t16-,20+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 465.62 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58783471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).