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

C11H14N2O4S — CID 63034104

IUPACmethyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate
SMILESCOC(=O)C(N)CCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4S/c1-17-11(14)10(12)6-7-18-9-4-2-8(3-5-9)13(15)16/h2-5,10H,6-7,12H2,1H3
InChIKeyGNEBYTNFTKFWIU-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.58
Rot. Bonds6

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

methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate (PubChem CID 63034104) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate
PubChem CID63034104
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Namemethyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate
SMILESCOC(=O)C(N)CCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4S/c1-17-11(14)10(12)6-7-18-9-4-2-8(3-5-9)13(15)16/h2-5,10H,6-7,12H2,1H3
InChIKeyGNEBYTNFTKFWIU-UHFFFAOYSA-N
XLogP1.58
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.58
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

ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate
CID 6431761
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate
CID 63034938
azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate
CID 159222210
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
3-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041788
1-(2-ethoxyethylsulfanyl)-4-nitrobenzene
CID 57275569
1-(4-nitrophenyl)sulfanylpentan-2-amine
CID 64611764
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid
CID 81084829
1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate
CID 15441022

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate?
The IUPAC name of methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate (CID 63034104) is methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate.
What is the SMILES notation for methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate?
The canonical SMILES for methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate is COC(=O)C(N)CCSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate?
The InChIKey is GNEBYTNFTKFWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-17-11(14)10(12)6-7-18-9-4-2-8(3-5-9)13(15)16/h2-5,10H,6-7,12H2,1H3.
What are the key properties of methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate?
methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate has a molecular weight of 270.31 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate is sourced from PubChem (CID 63034104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).