tert-butyl (4S)-6-(2-amino-5-nitrophenyl)-4-methyl-5-sulfanylidenehexanoate

C17H24N2O4S — CID 146799252

IUPACtert-butyl (4S)-6-(2-amino-5-nitrophenyl)-4-methyl-5-sulfanylidenehexanoate
SMILESC[C@@H](CCC(=O)OC(C)(C)C)C(=S)Cc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C17H24N2O4S/c1-11(5-8-16(20)23-17(2,3)4)15(24)10-12-9-13(19(21)22)6-7-14(12)18/h6-7,9,11H,5,8,10,18H2,1-4H3/t11-/m0/s1
InChIKeyRXMCOLPXHKKQKI-NSHDSACASA-N
MW352.46 g/mol
LogP3.85
Rot. Bonds7

About tert-butyl (4S)-6-(2-amino-5-nitrophenyl)-4-methyl-5-sulfanylidenehexanoate

tert-butyl (4S)-6-(2-amino-5-nitrophenyl)-4-methyl-5-sulfanylidenehexanoate (PubChem CID 146799252) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is tert-butyl (4S)-6-(2-amino-5-nitrophenyl)-4-methyl-5-sulfanylidenehexanoate.

Molecular Properties

Compound Nametert-butyl (4S)-6-(2-amino-5-nitrophenyl)-4-methyl-5-sulfanylidenehexanoate
PubChem CID146799252
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Nametert-butyl (4S)-6-(2-amino-5-nitrophenyl)-4-methyl-5-sulfanylidenehexanoate
SMILESC[C@@H](CCC(=O)OC(C)(C)C)C(=S)Cc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C17H24N2O4S/c1-11(5-8-16(20)23-17(2,3)4)15(24)10-12-9-13(19(21)22)6-7-14(12)18/h6-7,9,11H,5,8,10,18H2,1-4H3/t11-/m0/s1
InChIKeyRXMCOLPXHKKQKI-NSHDSACASA-N
XLogP3.85
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

1-(2-amino-5-nitrophenyl)propan-2-one
CID 130926126
CID 168904063
CID 168904063
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tert-butyl 3-methyl-5-(4-nitro-2-propylphenyl)pentanoate
CID 145095288
(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]-5-oxopentanoic acid
CID 134920353
tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
CID 116659270
tert-butyl 2-[(2-fluoro-5-nitrophenyl)methyl]-3-oxobutanoate
CID 155487649
2-(2-methylpropoxymethyl)-4-nitroaniline
CID 62193923
2-(2-hydroxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 10038657
tert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate
CID 54364895
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166552691
tert-butyl 4-methylpentanoate
CID 14724205

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-6-(2-amino-5-nitrophenyl)-4-methyl-5-sulfanylidenehexanoate?
The IUPAC name of tert-butyl (4S)-6-(2-amino-5-nitrophenyl)-4-methyl-5-sulfanylidenehexanoate (CID 146799252) is tert-butyl (4S)-6-(2-amino-5-nitrophenyl)-4-methyl-5-sulfanylidenehexanoate.
What is the SMILES notation for tert-butyl (4S)-6-(2-amino-5-nitrophenyl)-4-methyl-5-sulfanylidenehexanoate?
The canonical SMILES for tert-butyl (4S)-6-(2-amino-5-nitrophenyl)-4-methyl-5-sulfanylidenehexanoate is C[C@@H](CCC(=O)OC(C)(C)C)C(=S)Cc1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of tert-butyl (4S)-6-(2-amino-5-nitrophenyl)-4-methyl-5-sulfanylidenehexanoate?
The InChIKey is RXMCOLPXHKKQKI-NSHDSACASA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-11(5-8-16(20)23-17(2,3)4)15(24)10-12-9-13(19(21)22)6-7-14(12)18/h6-7,9,11H,5,8,10,18H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (4S)-6-(2-amino-5-nitrophenyl)-4-methyl-5-sulfanylidenehexanoate?
tert-butyl (4S)-6-(2-amino-5-nitrophenyl)-4-methyl-5-sulfanylidenehexanoate has a molecular weight of 352.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-6-(2-amino-5-nitrophenyl)-4-methyl-5-sulfanylidenehexanoate is sourced from PubChem (CID 146799252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).