2-[2-[(2-methoxy-5-nitrophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid

C12H14N2O6S — CID 120699103

IUPAC2-[2-[(2-methoxy-5-nitrophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCOc1ccc([N+](=O)[O-])cc1CNC(=O)CSCC(=O)O
InChIInChI=1S/C12H14N2O6S/c1-20-10-3-2-9(14(18)19)4-8(10)5-13-11(15)6-21-7-12(16)17/h2-4H,5-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyINQSYGVQHCPZGH-UHFFFAOYSA-N
MW314.32 g/mol
LogP1.04
Rot. Bonds8

About 2-[2-[(2-methoxy-5-nitrophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(2-methoxy-5-nitrophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 120699103) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[2-[(2-methoxy-5-nitrophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(2-methoxy-5-nitrophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID120699103
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name2-[2-[(2-methoxy-5-nitrophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCOc1ccc([N+](=O)[O-])cc1CNC(=O)CSCC(=O)O
InChIInChI=1S/C12H14N2O6S/c1-20-10-3-2-9(14(18)19)4-8(10)5-13-11(15)6-21-7-12(16)17/h2-4H,5-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyINQSYGVQHCPZGH-UHFFFAOYSA-N
XLogP1.04
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.04
H-Bond Donors ≤ 52
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

N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid
CID 43247127
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
(2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid
CID 83194735
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid
CID 43468781
2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid
CID 123275688
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
N-[(2-hydroxy-5-nitrophenyl)methyl]-2-propylsulfanylacetamide
CID 47051897
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765
(2-chloro-4-nitrophenyl) 4-methoxy-3-[(propanoylamino)methyl]benzenesulfonate
CID 71844740
2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082654
2-[(2-methoxy-5-nitrophenyl)methylamino]propanamide
CID 43329475

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methoxy-5-nitrophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(2-methoxy-5-nitrophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid (CID 120699103) is 2-[2-[(2-methoxy-5-nitrophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(2-methoxy-5-nitrophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(2-methoxy-5-nitrophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid is COc1ccc([N+](=O)[O-])cc1CNC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[(2-methoxy-5-nitrophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is INQSYGVQHCPZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-20-10-3-2-9(14(18)19)4-8(10)5-13-11(15)6-21-7-12(16)17/h2-4H,5-7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[2-[(2-methoxy-5-nitrophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(2-methoxy-5-nitrophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 314.32 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methoxy-5-nitrophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 120699103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).