propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate

C15H19N3O7S — CID 91979303

IUPACpropan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)OC(C)C
InChIInChI=1S/C15H19N3O7S/c1-9(2)25-15(20)13(4-5-26-3)16-14(19)10-6-11(17(21)22)8-12(7-10)18(23)24/h6-9,13H,4-5H2,1-3H3,(H,16,19)/t13-/m1/s1
InChIKeyXQPIXZSFYYJZFL-CYBMUJFWSA-N
MW385.40 g/mol
LogP2.31
Rot. Bonds9

About propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate

propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 91979303) has the molecular formula C15H19N3O7S and a molecular weight of 385.40 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID91979303
Molecular FormulaC15H19N3O7S
Molecular Weight385.40 g/mol
Exact Mass385.09
IUPAC Namepropan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)OC(C)C
InChIInChI=1S/C15H19N3O7S/c1-9(2)25-15(20)13(4-5-26-3)16-14(19)10-6-11(17(21)22)8-12(7-10)18(23)24/h6-9,13H,4-5H2,1-3H3,(H,16,19)/t13-/m1/s1
InChIKeyXQPIXZSFYYJZFL-CYBMUJFWSA-N
XLogP2.31
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237
methyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate
CID 22986155
propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 100984531
[(1S)-1-(3-nitrophenyl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 8939511
propan-2-yl (2S)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801361
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324009
[(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982800
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
propan-2-yl 4-methylsulfanyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoate
CID 3859913
ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate
CID 86174206
(4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate
CID 21122114

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate (CID 91979303) is propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate is CSCC[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is XQPIXZSFYYJZFL-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19N3O7S/c1-9(2)25-15(20)13(4-5-26-3)16-14(19)10-6-11(17(21)22)8-12(7-10)18(23)24/h6-9,13H,4-5H2,1-3H3,(H,16,19)/t13-/m1/s1.
What are the key properties of propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate?
propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 385.40 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 91979303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).