methyl (2S)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)ethynyl]-N-methylsulfonylanilino]propanoate

C20H21NO6S — CID 59704808

IUPACmethyl (2S)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)ethynyl]-N-methylsulfonylanilino]propanoate
SMILESCOC(=O)[C@@H](O)CN(c1ccc(C#Cc2ccc(OC)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C20H21NO6S/c1-26-18-12-8-16(9-13-18)5-4-15-6-10-17(11-7-15)21(28(3,24)25)14-19(22)20(23)27-2/h6-13,19,22H,14H2,1-3H3/t19-/m0/s1
InChIKeyOSWPYUOVVGYQSY-IBGZPJMESA-N
MW403.46 g/mol
LogP1.39
Rot. Bonds6

About methyl (2S)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)ethynyl]-N-methylsulfonylanilino]propanoate

methyl (2S)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)ethynyl]-N-methylsulfonylanilino]propanoate (PubChem CID 59704808) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)ethynyl]-N-methylsulfonylanilino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)ethynyl]-N-methylsulfonylanilino]propanoate
PubChem CID59704808
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Namemethyl (2S)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)ethynyl]-N-methylsulfonylanilino]propanoate
SMILESCOC(=O)[C@@H](O)CN(c1ccc(C#Cc2ccc(OC)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C20H21NO6S/c1-26-18-12-8-16(9-13-18)5-4-15-6-10-17(11-7-15)21(28(3,24)25)14-19(22)20(23)27-2/h6-13,19,22H,14H2,1-3H3/t19-/m0/s1
InChIKeyOSWPYUOVVGYQSY-IBGZPJMESA-N
XLogP1.39
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43891595
4-(4-methoxy-N-methylsulfonylanilino)-N-(3-methylbutan-2-yl)butanamide
CID 133250137
N-(2,4-dimethylpentan-3-yl)-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 53286587
2-(4-methoxy-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide
CID 2890982
[4-[2-(4-methoxyphenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol
CID 102083327
N-[1-(4-methoxyphenoxy)propan-2-yl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 43899355
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 28631718
4-(4-methoxy-N-methylsulfonylanilino)butanoic acid
CID 50891341
2-(4-iodo-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94012982
methyl 2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 523519
methyl 2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]pent-4-ynoate
CID 10524866
N-[2-(4-methoxy-N-methylsulfonylanilino)ethyl]ethanesulfonamide
CID 113070529

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)ethynyl]-N-methylsulfonylanilino]propanoate?
The IUPAC name of methyl (2S)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)ethynyl]-N-methylsulfonylanilino]propanoate (CID 59704808) is methyl (2S)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)ethynyl]-N-methylsulfonylanilino]propanoate.
What is the SMILES notation for methyl (2S)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)ethynyl]-N-methylsulfonylanilino]propanoate?
The canonical SMILES for methyl (2S)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)ethynyl]-N-methylsulfonylanilino]propanoate is COC(=O)[C@@H](O)CN(c1ccc(C#Cc2ccc(OC)cc2)cc1)S(C)(=O)=O.
What is the InChIKey of methyl (2S)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)ethynyl]-N-methylsulfonylanilino]propanoate?
The InChIKey is OSWPYUOVVGYQSY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21NO6S/c1-26-18-12-8-16(9-13-18)5-4-15-6-10-17(11-7-15)21(28(3,24)25)14-19(22)20(23)27-2/h6-13,19,22H,14H2,1-3H3/t19-/m0/s1.
What are the key properties of methyl (2S)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)ethynyl]-N-methylsulfonylanilino]propanoate?
methyl (2S)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)ethynyl]-N-methylsulfonylanilino]propanoate has a molecular weight of 403.46 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)ethynyl]-N-methylsulfonylanilino]propanoate is sourced from PubChem (CID 59704808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).