(2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate

C19H23NO5S — CID 55928256

IUPAC(2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc(C)ccc2C)cc1
InChIInChI=1S/C19H23NO5S/c1-13-5-6-14(2)16(11-13)12-25-19(21)15(3)20-26(22,23)18-9-7-17(24-4)8-10-18/h5-11,15,20H,12H2,1-4H3/t15-/m0/s1
InChIKeyHABHNBQREWFILX-HNNXBMFYSA-N
MW377.46 g/mol
LogP2.72
Rot. Bonds7

About (2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate

(2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate (PubChem CID 55928256) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
PubChem CID55928256
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name(2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc(C)ccc2C)cc1
InChIInChI=1S/C19H23NO5S/c1-13-5-6-14(2)16(11-13)12-25-19(21)15(3)20-26(22,23)18-9-7-17(24-4)8-10-18/h5-11,15,20H,12H2,1-4H3/t15-/m0/s1
InChIKeyHABHNBQREWFILX-HNNXBMFYSA-N
XLogP2.72
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2,5-dimethylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 7473390
(2R)-N-(2,5-dimethylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 7473389
(2S)-N-[(2,4-dimethylphenyl)methyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 55939174
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 8843363
2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 175911375
(2S)-N-(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40534613
[3-(trifluoromethyl)phenyl]methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927693
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323714
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 42902975
N-(1-hydrazinyl-1-oxopropan-2-yl)-4-methoxybenzenesulfonamide
CID 3351082
methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate
CID 8843545
naphthalen-2-yloxymethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 70347899

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of (2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate (CID 55928256) is (2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for (2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate is COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc(C)ccc2C)cc1.
What is the InChIKey of (2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The InChIKey is HABHNBQREWFILX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-13-5-6-14(2)16(11-13)12-25-19(21)15(3)20-26(22,23)18-9-7-17(24-4)8-10-18/h5-11,15,20H,12H2,1-4H3/t15-/m0/s1.
What are the key properties of (2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
(2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate has a molecular weight of 377.46 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55928256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).