methyl 2-amino-2-methyl-4-(4-nitrophenyl)sulfanylpentanoate

C13H18N2O4S — CID 64709244

IUPACmethyl 2-amino-2-methyl-4-(4-nitrophenyl)sulfanylpentanoate
SMILESCOC(=O)C(C)(N)CC(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4S/c1-9(8-13(2,14)12(16)19-3)20-11-6-4-10(5-7-11)15(17)18/h4-7,9H,8,14H2,1-3H3
InChIKeyJGCNRBXXTUKIIE-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.36
Rot. Bonds6

About methyl 2-amino-2-methyl-4-(4-nitrophenyl)sulfanylpentanoate

methyl 2-amino-2-methyl-4-(4-nitrophenyl)sulfanylpentanoate (PubChem CID 64709244) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 2-amino-2-methyl-4-(4-nitrophenyl)sulfanylpentanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-methyl-4-(4-nitrophenyl)sulfanylpentanoate
PubChem CID64709244
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 2-amino-2-methyl-4-(4-nitrophenyl)sulfanylpentanoate
SMILESCOC(=O)C(C)(N)CC(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4S/c1-9(8-13(2,14)12(16)19-3)20-11-6-4-10(5-7-11)15(17)18/h4-7,9H,8,14H2,1-3H3
InChIKeyJGCNRBXXTUKIIE-UHFFFAOYSA-N
XLogP2.36
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate
CID 15441022
methyl 2,2-bis[(4-nitrophenyl)sulfanyl]-3-oxobutanoate
CID 132582293
methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate
CID 63034104
azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate
CID 159222210
2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide
CID 60557749
tert-butyl 2-(4-nitroanilino)propanoate
CID 58596136
N-ethyl-4-(4-nitrophenyl)sulfanylpentan-2-amine
CID 64703619
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 9308962
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
methyl 2-methyl-3-(4-nitroanilino)propanoate
CID 15530433
methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate
CID 6431761

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-methyl-4-(4-nitrophenyl)sulfanylpentanoate?
The IUPAC name of methyl 2-amino-2-methyl-4-(4-nitrophenyl)sulfanylpentanoate (CID 64709244) is methyl 2-amino-2-methyl-4-(4-nitrophenyl)sulfanylpentanoate.
What is the SMILES notation for methyl 2-amino-2-methyl-4-(4-nitrophenyl)sulfanylpentanoate?
The canonical SMILES for methyl 2-amino-2-methyl-4-(4-nitrophenyl)sulfanylpentanoate is COC(=O)C(C)(N)CC(C)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-amino-2-methyl-4-(4-nitrophenyl)sulfanylpentanoate?
The InChIKey is JGCNRBXXTUKIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-9(8-13(2,14)12(16)19-3)20-11-6-4-10(5-7-11)15(17)18/h4-7,9H,8,14H2,1-3H3.
What are the key properties of methyl 2-amino-2-methyl-4-(4-nitrophenyl)sulfanylpentanoate?
methyl 2-amino-2-methyl-4-(4-nitrophenyl)sulfanylpentanoate has a molecular weight of 298.36 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-methyl-4-(4-nitrophenyl)sulfanylpentanoate is sourced from PubChem (CID 64709244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).