tert-butyl (2S)-2-cyclohexyl-2-[(4-methylsulfonyl-2-nitrobenzoyl)amino]acetate

C20H28N2O7S — CID 57462383

IUPACtert-butyl (2S)-2-cyclohexyl-2-[(4-methylsulfonyl-2-nitrobenzoyl)amino]acetate
SMILESCC(C)(C)OC(=O)[C@@H](NC(=O)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C20H28N2O7S/c1-20(2,3)29-19(24)17(13-8-6-5-7-9-13)21-18(23)15-11-10-14(30(4,27)28)12-16(15)22(25)26/h10-13,17H,5-9H2,1-4H3,(H,21,23)/t17-/m0/s1
InChIKeyHNOWHKQGPSIGRQ-KRWDZBQOSA-N
MW440.52 g/mol
LogP3.02
Rot. Bonds6

About tert-butyl (2S)-2-cyclohexyl-2-[(4-methylsulfonyl-2-nitrobenzoyl)amino]acetate

tert-butyl (2S)-2-cyclohexyl-2-[(4-methylsulfonyl-2-nitrobenzoyl)amino]acetate (PubChem CID 57462383) has the molecular formula C20H28N2O7S and a molecular weight of 440.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-cyclohexyl-2-[(4-methylsulfonyl-2-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-cyclohexyl-2-[(4-methylsulfonyl-2-nitrobenzoyl)amino]acetate
PubChem CID57462383
Molecular FormulaC20H28N2O7S
Molecular Weight440.52 g/mol
Exact Mass440.16
IUPAC Nametert-butyl (2S)-2-cyclohexyl-2-[(4-methylsulfonyl-2-nitrobenzoyl)amino]acetate
SMILESCC(C)(C)OC(=O)[C@@H](NC(=O)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C20H28N2O7S/c1-20(2,3)29-19(24)17(13-8-6-5-7-9-13)21-18(23)15-11-10-14(30(4,27)28)12-16(15)22(25)26/h10-13,17H,5-9H2,1-4H3,(H,21,23)/t17-/m0/s1
InChIKeyHNOWHKQGPSIGRQ-KRWDZBQOSA-N
XLogP3.02
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2S)-2-cyclohexyl-2-[(2-nitro-4-phenylbenzoyl)amino]acetic acid
CID 69350044
tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58998512
4-methylsulfonyl-2-nitrobenzamide
CID 66667626
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol
CID 133401207
2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 46628552
tert-butyl 2-cyclohexyl-2-(4-methylanilino)acetate
CID 154630207
tert-butyl N-(5-methylsulfonyl-2,3-dihydro-1H-inden-2-yl)carbamate
CID 154687251
N-(2-amino-1-cyclohexylethyl)-4,5-dimethoxy-2-nitrobenzamide
CID 119591240
N-[(S)-cyclohexyl(phenyl)methyl]-4-methylsulfonyl-3-nitrobenzamide
CID 39025332
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
tert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate
CID 169468428

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-cyclohexyl-2-[(4-methylsulfonyl-2-nitrobenzoyl)amino]acetate?
The IUPAC name of tert-butyl (2S)-2-cyclohexyl-2-[(4-methylsulfonyl-2-nitrobenzoyl)amino]acetate (CID 57462383) is tert-butyl (2S)-2-cyclohexyl-2-[(4-methylsulfonyl-2-nitrobenzoyl)amino]acetate.
What is the SMILES notation for tert-butyl (2S)-2-cyclohexyl-2-[(4-methylsulfonyl-2-nitrobenzoyl)amino]acetate?
The canonical SMILES for tert-butyl (2S)-2-cyclohexyl-2-[(4-methylsulfonyl-2-nitrobenzoyl)amino]acetate is CC(C)(C)OC(=O)[C@@H](NC(=O)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of tert-butyl (2S)-2-cyclohexyl-2-[(4-methylsulfonyl-2-nitrobenzoyl)amino]acetate?
The InChIKey is HNOWHKQGPSIGRQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N2O7S/c1-20(2,3)29-19(24)17(13-8-6-5-7-9-13)21-18(23)15-11-10-14(30(4,27)28)12-16(15)22(25)26/h10-13,17H,5-9H2,1-4H3,(H,21,23)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-cyclohexyl-2-[(4-methylsulfonyl-2-nitrobenzoyl)amino]acetate?
tert-butyl (2S)-2-cyclohexyl-2-[(4-methylsulfonyl-2-nitrobenzoyl)amino]acetate has a molecular weight of 440.52 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-cyclohexyl-2-[(4-methylsulfonyl-2-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 57462383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).