2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid

C14H21NO5S — CID 120558104

IUPAC2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid
SMILESCOc1cc(C)cc(C)c1S(=O)(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C14H21NO5S/c1-9(2)15(8-13(16)17)21(18,19)14-11(4)6-10(3)7-12(14)20-5/h6-7,9H,8H2,1-5H3,(H,16,17)
InChIKeyPECUNJPYTWWYPQ-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.80
Rot. Bonds6

About 2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid

2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid (PubChem CID 120558104) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid
PubChem CID120558104
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid
SMILESCOc1cc(C)cc(C)c1S(=O)(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C14H21NO5S/c1-9(2)15(8-13(16)17)21(18,19)14-11(4)6-10(3)7-12(14)20-5/h6-7,9H,8H2,1-5H3,(H,16,17)
InChIKeyPECUNJPYTWWYPQ-UHFFFAOYSA-N
XLogP1.80
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,5-dimethoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60829815
(2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 98026813
(2R)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 98026814
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-4,6-dimethylphenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 167964395
2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid
CID 122072199
2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60828649
2-[[5-(acetamidomethyl)-2-methoxyphenyl]sulfonyl-propan-2-ylamino]acetic acid
CID 122072121
2-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
CID 107435837
2-[butan-2-yl-(3,5-dimethylphenyl)sulfonylamino]acetic acid
CID 60828140
2-methoxy-4,6-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 110759544

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid (CID 120558104) is 2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid is COc1cc(C)cc(C)c1S(=O)(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid?
The InChIKey is PECUNJPYTWWYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-9(2)15(8-13(16)17)21(18,19)14-11(4)6-10(3)7-12(14)20-5/h6-7,9H,8H2,1-5H3,(H,16,17).
What are the key properties of 2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid?
2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid has a molecular weight of 315.39 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 120558104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).