prop-2-enyl (5R)-5-cyclohexyl-2-diazo-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxopentanoate

C21H27N3O4S — CID 135550752

IUPACprop-2-enyl (5R)-5-cyclohexyl-2-diazo-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxopentanoate
SMILESC=CCOC(=O)C(=[N+]=[N-])C(=O)C[C@@H](N[S@@](=O)c1ccc(C)cc1)C1CCCCC1
InChIInChI=1S/C21H27N3O4S/c1-3-13-28-21(26)20(23-22)19(25)14-18(16-7-5-4-6-8-16)24-29(27)17-11-9-15(2)10-12-17/h3,9-12,16,18,24H,1,4-8,13-14H2,2H3/t18-,29+/m1/s1
InChIKeyPLZHJQVDXJUFPT-LBEKAKSKSA-N
MW417.53 g/mol
LogP2.92
Rot. Bonds10

About prop-2-enyl (5R)-5-cyclohexyl-2-diazo-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxopentanoate

prop-2-enyl (5R)-5-cyclohexyl-2-diazo-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxopentanoate (PubChem CID 135550752) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is prop-2-enyl (5R)-5-cyclohexyl-2-diazo-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxopentanoate.

Molecular Properties

Compound Nameprop-2-enyl (5R)-5-cyclohexyl-2-diazo-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxopentanoate
PubChem CID135550752
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Nameprop-2-enyl (5R)-5-cyclohexyl-2-diazo-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxopentanoate
SMILESC=CCOC(=O)C(=[N+]=[N-])C(=O)C[C@@H](N[S@@](=O)c1ccc(C)cc1)C1CCCCC1
InChIInChI=1S/C21H27N3O4S/c1-3-13-28-21(26)20(23-22)19(25)14-18(16-7-5-4-6-8-16)24-29(27)17-11-9-15(2)10-12-17/h3,9-12,16,18,24H,1,4-8,13-14H2,2H3/t18-,29+/m1/s1
InChIKeyPLZHJQVDXJUFPT-LBEKAKSKSA-N
XLogP2.92
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (5S)-2-diazo-5-(4-fluorophenyl)-5-[(4-methylphenyl)sulfonylamino]-3-oxopentanoate
CID 140535293
ethyl 3-cyclohexyl-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 15533211
1-cyclopentyl-2-(4-methylphenyl)sulfinylethanamine
CID 104754397
[(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 91236701
[1-cyclopentyl-2-(4-methylphenyl)ethyl]hydrazine
CID 105204429
(S)-N-[(3R,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-yl]-4-methylbenzenesulfinamide
CID 51353829
benzyl 2-diazo-5-methyl-3-oxohexanoate
CID 76539121
ethyl 2-diazo-7-(4-methylphenyl)sulfonyloxy-3-oxoheptanoate
CID 102293053
N-[(S)-cyano-(4-methylcyclohexyl)methyl]-4-methylbenzenesulfinamide
CID 168935610
N-(2-amino-1-cyclohexylethyl)-3-(4-methylphenyl)propanamide;hydrochloride
CID 119589025
3-[[2-amino-2-(4-methylphenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 120667696
3-cyclopentyl-3-(4-methylphenyl)propanamide
CID 19938383

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R)-5-cyclohexyl-2-diazo-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxopentanoate?
The IUPAC name of prop-2-enyl (5R)-5-cyclohexyl-2-diazo-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxopentanoate (CID 135550752) is prop-2-enyl (5R)-5-cyclohexyl-2-diazo-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxopentanoate.
What is the SMILES notation for prop-2-enyl (5R)-5-cyclohexyl-2-diazo-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxopentanoate?
The canonical SMILES for prop-2-enyl (5R)-5-cyclohexyl-2-diazo-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxopentanoate is C=CCOC(=O)C(=[N+]=[N-])C(=O)C[C@@H](N[S@@](=O)c1ccc(C)cc1)C1CCCCC1.
What is the InChIKey of prop-2-enyl (5R)-5-cyclohexyl-2-diazo-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxopentanoate?
The InChIKey is PLZHJQVDXJUFPT-LBEKAKSKSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-3-13-28-21(26)20(23-22)19(25)14-18(16-7-5-4-6-8-16)24-29(27)17-11-9-15(2)10-12-17/h3,9-12,16,18,24H,1,4-8,13-14H2,2H3/t18-,29+/m1/s1.
What are the key properties of prop-2-enyl (5R)-5-cyclohexyl-2-diazo-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxopentanoate?
prop-2-enyl (5R)-5-cyclohexyl-2-diazo-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxopentanoate has a molecular weight of 417.53 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R)-5-cyclohexyl-2-diazo-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxopentanoate is sourced from PubChem (CID 135550752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).