methyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-thiophen-2-ylpropanoate

C18H21NO3S — CID 18663502

IUPACmethyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-thiophen-2-ylpropanoate
SMILESCOC(=O)[C@@](C)(c1cccs1)N(C)C(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C18H21NO3S/c1-12-9-13(2)11-14(10-12)16(20)19(4)18(3,17(21)22-5)15-7-6-8-23-15/h6-11H,1-5H3/t18-/m1/s1
InChIKeyRZQAHSZTLIAUGF-GOSISDBHSA-N
MW331.44 g/mol
LogP3.53
Rot. Bonds4

About methyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-thiophen-2-ylpropanoate

methyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-thiophen-2-ylpropanoate (PubChem CID 18663502) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is methyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-thiophen-2-ylpropanoate
PubChem CID18663502
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Namemethyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-thiophen-2-ylpropanoate
SMILESCOC(=O)[C@@](C)(c1cccs1)N(C)C(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C18H21NO3S/c1-12-9-13(2)11-14(10-12)16(20)19(4)18(3,17(21)22-5)15-7-6-8-23-15/h6-11H,1-5H3/t18-/m1/s1
InChIKeyRZQAHSZTLIAUGF-GOSISDBHSA-N
XLogP3.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-[4-(furan-2-yl)phenyl]propanoate
CID 18663480
methyl 2-(dimethylamino)-2-thiophen-2-ylbutanoate
CID 10585413
(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-pyridin-2-ylpropanoic acid
CID 18663499
1,1-dimethyl-3-(2-thiophen-2-ylpropan-2-yl)urea
CID 110870551
1-(3,5-dimethylphenyl)-1-thiophen-2-ylethanol
CID 63220765
methyl 2-methyl-2-[methyl(thiophen-2-yl)amino]propanoate
CID 115128321
methyl 2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylacetate
CID 118798449
dimethyl (2R)-3-diazo-2-hydroxy-2-thiophen-2-ylbutanedioate
CID 164683814
ethyl 2-methyl-2-thiophen-2-ylpropanoate
CID 21099804
methyl 2-(2-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate
CID 171477878
methyl N-(2-hydroxy-2-thiophen-2-ylpropyl)carbamate
CID 90499737
methyl (2R)-3,3,3-trifluoro-2-(methanesulfonamido)-2-thiophen-2-ylpropanoate
CID 57362484

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-thiophen-2-ylpropanoate?
The IUPAC name of methyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-thiophen-2-ylpropanoate (CID 18663502) is methyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-thiophen-2-ylpropanoate?
The canonical SMILES for methyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-thiophen-2-ylpropanoate is COC(=O)[C@@](C)(c1cccs1)N(C)C(=O)c1cc(C)cc(C)c1.
What is the InChIKey of methyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-thiophen-2-ylpropanoate?
The InChIKey is RZQAHSZTLIAUGF-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-9-13(2)11-14(10-12)16(20)19(4)18(3,17(21)22-5)15-7-6-8-23-15/h6-11H,1-5H3/t18-/m1/s1.
What are the key properties of methyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-thiophen-2-ylpropanoate?
methyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-thiophen-2-ylpropanoate has a molecular weight of 331.44 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-thiophen-2-ylpropanoate is sourced from PubChem (CID 18663502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).