2-[[5-(acetamidomethyl)-2-methoxyphenyl]sulfonyl-propan-2-ylamino]acetic acid

C15H22N2O6S — CID 122072121

IUPAC2-[[5-(acetamidomethyl)-2-methoxyphenyl]sulfonyl-propan-2-ylamino]acetic acid
SMILESCOc1ccc(CNC(C)=O)cc1S(=O)(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C15H22N2O6S/c1-10(2)17(9-15(19)20)24(21,22)14-7-12(8-16-11(3)18)5-6-13(14)23-4/h5-7,10H,8-9H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyVYKQNIJKDCLMSM-UHFFFAOYSA-N
MW358.42 g/mol
LogP0.81
Rot. Bonds8

About 2-[[5-(acetamidomethyl)-2-methoxyphenyl]sulfonyl-propan-2-ylamino]acetic acid

2-[[5-(acetamidomethyl)-2-methoxyphenyl]sulfonyl-propan-2-ylamino]acetic acid (PubChem CID 122072121) has the molecular formula C15H22N2O6S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[[5-(acetamidomethyl)-2-methoxyphenyl]sulfonyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-(acetamidomethyl)-2-methoxyphenyl]sulfonyl-propan-2-ylamino]acetic acid
PubChem CID122072121
Molecular FormulaC15H22N2O6S
Molecular Weight358.42 g/mol
Exact Mass358.12
IUPAC Name2-[[5-(acetamidomethyl)-2-methoxyphenyl]sulfonyl-propan-2-ylamino]acetic acid
SMILESCOc1ccc(CNC(C)=O)cc1S(=O)(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C15H22N2O6S/c1-10(2)17(9-15(19)20)24(21,22)14-7-12(8-16-11(3)18)5-6-13(14)23-4/h5-7,10H,8-9H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyVYKQNIJKDCLMSM-UHFFFAOYSA-N
XLogP0.81
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid
CID 122072199
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
N-benzyl-5-(hydroxymethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 113241762
N-[[3-[(2,5-dimethylphenyl)sulfamoyl]-4-methoxyphenyl]methyl]acetamide
CID 47062648
N-[[4-methoxy-3-[(3-methylphenyl)sulfamoyl]phenyl]methyl]acetamide
CID 47062659
4-(acetamidomethyl)-2-methoxybenzoic acid
CID 131252000
N-ethyl-4-(ethylaminomethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 102704364
N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]acetamide
CID 71757647
2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 120558104
N-[(3,4-dimethoxyphenyl)methyl]-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 28547274

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(acetamidomethyl)-2-methoxyphenyl]sulfonyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[5-(acetamidomethyl)-2-methoxyphenyl]sulfonyl-propan-2-ylamino]acetic acid (CID 122072121) is 2-[[5-(acetamidomethyl)-2-methoxyphenyl]sulfonyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[5-(acetamidomethyl)-2-methoxyphenyl]sulfonyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[5-(acetamidomethyl)-2-methoxyphenyl]sulfonyl-propan-2-ylamino]acetic acid is COc1ccc(CNC(C)=O)cc1S(=O)(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[[5-(acetamidomethyl)-2-methoxyphenyl]sulfonyl-propan-2-ylamino]acetic acid?
The InChIKey is VYKQNIJKDCLMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O6S/c1-10(2)17(9-15(19)20)24(21,22)14-7-12(8-16-11(3)18)5-6-13(14)23-4/h5-7,10H,8-9H2,1-4H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[5-(acetamidomethyl)-2-methoxyphenyl]sulfonyl-propan-2-ylamino]acetic acid?
2-[[5-(acetamidomethyl)-2-methoxyphenyl]sulfonyl-propan-2-ylamino]acetic acid has a molecular weight of 358.42 g/mol, XLogP of 0.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(acetamidomethyl)-2-methoxyphenyl]sulfonyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 122072121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).