3-(2-methoxycarbonyl-N-methyl-4-sulfamoylanilino)propanoic acid

C12H16N2O6S — CID 122059502

IUPAC3-(2-methoxycarbonyl-N-methyl-4-sulfamoylanilino)propanoic acid
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1N(C)CCC(=O)O
InChIInChI=1S/C12H16N2O6S/c1-14(6-5-11(15)16)10-4-3-8(21(13,18)19)7-9(10)12(17)20-2/h3-4,7H,5-6H2,1-2H3,(H,15,16)(H2,13,18,19)
InChIKeyUSMXDMLXAHCXOZ-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.03
Rot. Bonds6

About 3-(2-methoxycarbonyl-N-methyl-4-sulfamoylanilino)propanoic acid

3-(2-methoxycarbonyl-N-methyl-4-sulfamoylanilino)propanoic acid (PubChem CID 122059502) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-(2-methoxycarbonyl-N-methyl-4-sulfamoylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2-methoxycarbonyl-N-methyl-4-sulfamoylanilino)propanoic acid
PubChem CID122059502
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name3-(2-methoxycarbonyl-N-methyl-4-sulfamoylanilino)propanoic acid
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1N(C)CCC(=O)O
InChIInChI=1S/C12H16N2O6S/c1-14(6-5-11(15)16)10-4-3-8(21(13,18)19)7-9(10)12(17)20-2/h3-4,7H,5-6H2,1-2H3,(H,15,16)(H2,13,18,19)
InChIKeyUSMXDMLXAHCXOZ-UHFFFAOYSA-N
XLogP0.03
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-methoxypropyl(methyl)amino]-5-sulfamoylbenzoic acid
CID 63009379
methyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 79864888
methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate
CID 62004488
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
methyl 2-(pentan-3-ylamino)-5-sulfamoylbenzoate
CID 47146282
methyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate
CID 47146285
2-[methyl(2-methylbutyl)amino]-5-sulfamoylbenzoic acid
CID 43296175
2-[(2-methoxy-5-sulfamoylbenzoyl)-methylamino]acetic acid
CID 119171965
methyl 5-amino-2-[methyl-[(4-methylphenyl)methyl]amino]benzoate
CID 61305683
methyl 5-amino-2-[(4-chlorophenyl)methyl-methylamino]benzoate
CID 61415055
methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 62027116
3-[2-carbamoyl-N-methyl-4-(trifluoromethyl)anilino]propanoic acid
CID 60986639

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxycarbonyl-N-methyl-4-sulfamoylanilino)propanoic acid?
The IUPAC name of 3-(2-methoxycarbonyl-N-methyl-4-sulfamoylanilino)propanoic acid (CID 122059502) is 3-(2-methoxycarbonyl-N-methyl-4-sulfamoylanilino)propanoic acid.
What is the SMILES notation for 3-(2-methoxycarbonyl-N-methyl-4-sulfamoylanilino)propanoic acid?
The canonical SMILES for 3-(2-methoxycarbonyl-N-methyl-4-sulfamoylanilino)propanoic acid is COC(=O)c1cc(S(N)(=O)=O)ccc1N(C)CCC(=O)O.
What is the InChIKey of 3-(2-methoxycarbonyl-N-methyl-4-sulfamoylanilino)propanoic acid?
The InChIKey is USMXDMLXAHCXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-14(6-5-11(15)16)10-4-3-8(21(13,18)19)7-9(10)12(17)20-2/h3-4,7H,5-6H2,1-2H3,(H,15,16)(H2,13,18,19).
What are the key properties of 3-(2-methoxycarbonyl-N-methyl-4-sulfamoylanilino)propanoic acid?
3-(2-methoxycarbonyl-N-methyl-4-sulfamoylanilino)propanoic acid has a molecular weight of 316.34 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxycarbonyl-N-methyl-4-sulfamoylanilino)propanoic acid is sourced from PubChem (CID 122059502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).