2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid

C14H21NO6S — CID 122072199

IUPAC2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid
SMILESCOCc1ccc(OC)c(S(=O)(=O)N(CC(=O)O)C(C)C)c1
InChIInChI=1S/C14H21NO6S/c1-10(2)15(8-14(16)17)22(18,19)13-7-11(9-20-3)5-6-12(13)21-4/h5-7,10H,8-9H2,1-4H3,(H,16,17)
InChIKeyJRPMNICWDAXYAC-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.33
Rot. Bonds8

About 2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid

2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid (PubChem CID 122072199) has the molecular formula C14H21NO6S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid
PubChem CID122072199
Molecular FormulaC14H21NO6S
Molecular Weight331.39 g/mol
Exact Mass331.11
IUPAC Name2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid
SMILESCOCc1ccc(OC)c(S(=O)(=O)N(CC(=O)O)C(C)C)c1
InChIInChI=1S/C14H21NO6S/c1-10(2)15(8-14(16)17)22(18,19)13-7-11(9-20-3)5-6-12(13)21-4/h5-7,10H,8-9H2,1-4H3,(H,16,17)
InChIKeyJRPMNICWDAXYAC-UHFFFAOYSA-N
XLogP1.33
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(acetamidomethyl)-2-methoxyphenyl]sulfonyl-propan-2-ylamino]acetic acid
CID 122072121
2-[(2,5-dimethoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60829815
2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 120602751
2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60829123
(2S)-2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]propanoic acid
CID 122069816
N-benzyl-5-(hydroxymethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 113241762
4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]butanoic acid
CID 122067616
2-[ethyl-[3-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]cyclobutyl]amino]acetic acid
CID 122070476
2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 120558104
5-amino-N-(2-hydroxyethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 43577718
4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
CID 122071108
2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60828649

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid (CID 122072199) is 2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid is COCc1ccc(OC)c(S(=O)(=O)N(CC(=O)O)C(C)C)c1.
What is the InChIKey of 2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid?
The InChIKey is JRPMNICWDAXYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6S/c1-10(2)15(8-14(16)17)22(18,19)13-7-11(9-20-3)5-6-12(13)21-4/h5-7,10H,8-9H2,1-4H3,(H,16,17).
What are the key properties of 2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid?
2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid has a molecular weight of 331.39 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 122072199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).