(2S)-2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]propanoic acid

C12H17NO6S — CID 122069816

IUPAC(2S)-2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]propanoic acid
SMILESCOCc1ccc(OC)c(S(=O)(=O)N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C12H17NO6S/c1-8(12(14)15)13-20(16,17)11-6-9(7-18-2)4-5-10(11)19-3/h4-6,8,13H,7H2,1-3H3,(H,14,15)/t8-/m0/s1
InChIKeyVITUBRJUIOGMIN-QMMMGPOBSA-N
MW303.34 g/mol
LogP0.59
Rot. Bonds7

About (2S)-2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]propanoic acid

(2S)-2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 122069816) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is (2S)-2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID122069816
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name(2S)-2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]propanoic acid
SMILESCOCc1ccc(OC)c(S(=O)(=O)N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C12H17NO6S/c1-8(12(14)15)13-20(16,17)11-6-9(7-18-2)4-5-10(11)19-3/h4-6,8,13H,7H2,1-3H3,(H,14,15)/t8-/m0/s1
InChIKeyVITUBRJUIOGMIN-QMMMGPOBSA-N
XLogP0.59
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]propanoic acid
CID 120968720
4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]butanoic acid
CID 122067616
2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid
CID 122072199
4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
CID 122071108
(2S)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]propanamide
CID 7393332
(2R)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)sulfonylamino]propanoic acid
CID 80751486
3-(1-hydroxypropan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43499107
3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid
CID 107215557
N-[5-[(2R)-2-aminopropyl]-2-methoxyphenyl]sulfonylacetamide
CID 22837083
2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122068021
2-[(5-fluoro-2-methoxyphenyl)sulfonylamino]propanamide
CID 43890558
(2R)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-(2-methylpropyl)propanamide
CID 124549238

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]propanoic acid (CID 122069816) is (2S)-2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]propanoic acid is COCc1ccc(OC)c(S(=O)(=O)N[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is VITUBRJUIOGMIN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-8(12(14)15)13-20(16,17)11-6-9(7-18-2)4-5-10(11)19-3/h4-6,8,13H,7H2,1-3H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]propanoic acid?
(2S)-2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 303.34 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 122069816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).