3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid

C12H14N2O6S — CID 81084829

IUPAC3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid
SMILESCOCC(NC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H14N2O6S/c1-20-6-10(12(16)17)13-11(15)7-21-9-4-2-8(3-5-9)14(18)19/h2-5,10H,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyXXIYTXMKKLZWKB-UHFFFAOYSA-N
MW314.32 g/mol
LogP0.90
Rot. Bonds8

About 3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid

3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid (PubChem CID 81084829) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid
PubChem CID81084829
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid
SMILESCOCC(NC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H14N2O6S/c1-20-6-10(12(16)17)13-11(15)7-21-9-4-2-8(3-5-9)14(18)19/h2-5,10H,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyXXIYTXMKKLZWKB-UHFFFAOYSA-N
XLogP0.90
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 ≤ 50.90
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

4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 61243473
(2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid
CID 120614559
(2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 104964356
2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 8892304
4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid
CID 62479128
2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 46813464
N-[2-(methoxymethyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 47047335
2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81086250
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 46809343
methyl (2R)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]amino]pentanoate
CID 8578808
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 83031881
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid?
The IUPAC name of 3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid (CID 81084829) is 3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid is COCC(NC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid?
The InChIKey is XXIYTXMKKLZWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-20-6-10(12(16)17)13-11(15)7-21-9-4-2-8(3-5-9)14(18)19/h2-5,10H,6-7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid?
3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid has a molecular weight of 314.32 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid is sourced from PubChem (CID 81084829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).