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

C23H35N3O4S — CID 87823113

IUPACtert-butyl N-[(2R)-3-cyclohexyl-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-sulfanylidenebutan-2-yl]carbamate
SMILESCC(C1CCCCC1)[C@@H](NC(=O)OC(C)(C)C)C(=S)N[C@H](C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H35N3O4S/c1-15(17-9-7-6-8-10-17)20(25-22(27)30-23(3,4)5)21(31)24-16(2)18-11-13-19(14-12-18)26(28)29/h11-17,20H,6-10H2,1-5H3,(H,24,31)(H,25,27)/t15?,16-,20-/m1/s1
InChIKeyQAUBIAMHRVRAKS-KOIGGSBLSA-N
MW449.62 g/mol
LogP5.68
Rot. Bonds7

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

tert-butyl N-[(2R)-3-cyclohexyl-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-sulfanylidenebutan-2-yl]carbamate (PubChem CID 87823113) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-cyclohexyl-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-sulfanylidenebutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-cyclohexyl-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-sulfanylidenebutan-2-yl]carbamate
PubChem CID87823113
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC Nametert-butyl N-[(2R)-3-cyclohexyl-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-sulfanylidenebutan-2-yl]carbamate
SMILESCC(C1CCCCC1)[C@@H](NC(=O)OC(C)(C)C)C(=S)N[C@H](C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H35N3O4S/c1-15(17-9-7-6-8-10-17)20(25-22(27)30-23(3,4)5)21(31)24-16(2)18-11-13-19(14-12-18)26(28)29/h11-17,20H,6-10H2,1-5H3,(H,24,31)(H,25,27)/t15?,16-,20-/m1/s1
InChIKeyQAUBIAMHRVRAKS-KOIGGSBLSA-N
XLogP5.68
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 58783471
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
1-cyclohexyl-N-[1-(4-nitrophenyl)ethyl]ethanamine
CID 62405360
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate
CID 67096838
(4-nitrophenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylbutanoate
CID 101032628
N-[1-(4-nitrophenyl)ethyl]cyclopropanamine
CID 43297230
tert-butyl N-[1-(4-cyclopropylphenyl)ethyl]carbamate
CID 71758365
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
tert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate
CID 125470473
(2S,3S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 130332365

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-cyclohexyl-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-sulfanylidenebutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-cyclohexyl-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-sulfanylidenebutan-2-yl]carbamate (CID 87823113) is tert-butyl N-[(2R)-3-cyclohexyl-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-sulfanylidenebutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-cyclohexyl-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-sulfanylidenebutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-cyclohexyl-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-sulfanylidenebutan-2-yl]carbamate is CC(C1CCCCC1)[C@@H](NC(=O)OC(C)(C)C)C(=S)N[C@H](C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[(2R)-3-cyclohexyl-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-sulfanylidenebutan-2-yl]carbamate?
The InChIKey is QAUBIAMHRVRAKS-KOIGGSBLSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-15(17-9-7-6-8-10-17)20(25-22(27)30-23(3,4)5)21(31)24-16(2)18-11-13-19(14-12-18)26(28)29/h11-17,20H,6-10H2,1-5H3,(H,24,31)(H,25,27)/t15?,16-,20-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-cyclohexyl-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-sulfanylidenebutan-2-yl]carbamate?
tert-butyl N-[(2R)-3-cyclohexyl-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-sulfanylidenebutan-2-yl]carbamate has a molecular weight of 449.62 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-cyclohexyl-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-sulfanylidenebutan-2-yl]carbamate is sourced from PubChem (CID 87823113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).