tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate

C15H19BrN2O4S — CID 118357131

IUPACtert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=S)CBr
InChIInChI=1S/C15H19BrN2O4S/c1-15(2,3)22-14(19)17-12(13(23)9-16)8-10-4-6-11(7-5-10)18(20)21/h4-7,12H,8-9H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyWALYJICKNGVQSP-LBPRGKRZSA-N
MW403.30 g/mol
LogP3.80
Rot. Bonds6

About tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate

tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate (PubChem CID 118357131) has the molecular formula C15H19BrN2O4S and a molecular weight of 403.30 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate
PubChem CID118357131
Molecular FormulaC15H19BrN2O4S
Molecular Weight403.30 g/mol
Exact Mass402.02
IUPAC Nametert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=S)CBr
InChIInChI=1S/C15H19BrN2O4S/c1-15(2,3)22-14(19)17-12(13(23)9-16)8-10-4-6-11(7-5-10)18(20)21/h4-7,12H,8-9H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyWALYJICKNGVQSP-LBPRGKRZSA-N
XLogP3.80
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]acetic acid
CID 45034966
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462
tert-butyl N-[1-(N-butylanilino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 91582068
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 11122540
tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 71463935
[(E)-but-1-enyl] (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-nitrophenyl)propanimidothioate;ethane
CID 143601458
tert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 22842199
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate
CID 15422333
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propyl]cyclopropane-1-carboxylic acid
CID 121317806

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate (CID 118357131) is tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=S)CBr.
What is the InChIKey of tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate?
The InChIKey is WALYJICKNGVQSP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19BrN2O4S/c1-15(2,3)22-14(19)17-12(13(23)9-16)8-10-4-6-11(7-5-10)18(20)21/h4-7,12H,8-9H2,1-3H3,(H,17,19)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate has a molecular weight of 403.30 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate is sourced from PubChem (CID 118357131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).