methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate

C13H15N3O7S — CID 2213237

IUPACmethyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O7S/c1-23-13(18)11(3-4-24-2)14-12(17)8-5-9(15(19)20)7-10(6-8)16(21)22/h5-7,11H,3-4H2,1-2H3,(H,14,17)/t11-/m0/s1
InChIKeyHCSNOKSOBLCQTI-NSHDSACASA-N
MW357.34 g/mol
LogP1.53
Rot. Bonds8

About methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 2213237) has the molecular formula C13H15N3O7S and a molecular weight of 357.34 g/mol. Its IUPAC name is methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID2213237
Molecular FormulaC13H15N3O7S
Molecular Weight357.34 g/mol
Exact Mass357.06
IUPAC Namemethyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O7S/c1-23-13(18)11(3-4-24-2)14-12(17)8-5-9(15(19)20)7-10(6-8)16(21)22/h5-7,11H,3-4H2,1-2H3,(H,14,17)/t11-/m0/s1
InChIKeyHCSNOKSOBLCQTI-NSHDSACASA-N
XLogP1.53
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 51.53
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 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate
CID 22986155
propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 91979303
methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate
CID 9432010
methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate
CID 51065010
methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate
CID 58586671
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
(2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55384458
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
N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 71396972

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate (CID 2213237) is methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is HCSNOKSOBLCQTI-NSHDSACASA-N. The full InChI is InChI=1S/C13H15N3O7S/c1-23-13(18)11(3-4-24-2)14-12(17)8-5-9(15(19)20)7-10(6-8)16(21)22/h5-7,11H,3-4H2,1-2H3,(H,14,17)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 357.34 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2213237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).