2-[(2,5-dimethoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid

C13H19NO6S — CID 60829815

IUPAC2-[(2,5-dimethoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)N(CC(=O)O)C(C)C)c1
InChIInChI=1S/C13H19NO6S/c1-9(2)14(8-13(15)16)21(17,18)12-7-10(19-3)5-6-11(12)20-4/h5-7,9H,8H2,1-4H3,(H,15,16)
InChIKeyWFAKCIJYHUYBHM-UHFFFAOYSA-N
MW317.36 g/mol
LogP1.19
Rot. Bonds7

About 2-[(2,5-dimethoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid

2-[(2,5-dimethoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid (PubChem CID 60829815) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-[(2,5-dimethoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,5-dimethoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
PubChem CID60829815
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name2-[(2,5-dimethoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)N(CC(=O)O)C(C)C)c1
InChIInChI=1S/C13H19NO6S/c1-9(2)14(8-13(15)16)21(17,18)12-7-10(19-3)5-6-11(12)20-4/h5-7,9H,8H2,1-4H3,(H,15,16)
InChIKeyWFAKCIJYHUYBHM-UHFFFAOYSA-N
XLogP1.19
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60829123
2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 120602751
2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid
CID 122072199
2-[[5-(acetamidomethyl)-2-methoxyphenyl]sulfonyl-propan-2-ylamino]acetic acid
CID 122072121
2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 32945132
ethyl (2S)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]propanoate
CID 95975765
2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 27001573
2-[(2-amino-4-methoxyphenyl)sulfonyl-propan-2-ylamino]acetamide
CID 43576037
2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 45371745
5-amino-N-(2-hydroxyethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 43577718
2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 120558104
2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-butan-2-ylacetamide
CID 4693114

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(2,5-dimethoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid (CID 60829815) is 2-[(2,5-dimethoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(2,5-dimethoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(2,5-dimethoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid is COc1ccc(OC)c(S(=O)(=O)N(CC(=O)O)C(C)C)c1.
What is the InChIKey of 2-[(2,5-dimethoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid?
The InChIKey is WFAKCIJYHUYBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-9(2)14(8-13(15)16)21(17,18)12-7-10(19-3)5-6-11(12)20-4/h5-7,9H,8H2,1-4H3,(H,15,16).
What are the key properties of 2-[(2,5-dimethoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid?
2-[(2,5-dimethoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid has a molecular weight of 317.36 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60829815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).