methyl (2S)-2-[(2,4-dimethylthiophen-3-yl)-(2-hydroxyacetyl)amino]propanoate

C12H17NO4S — CID 22827701

IUPACmethyl (2S)-2-[(2,4-dimethylthiophen-3-yl)-(2-hydroxyacetyl)amino]propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)CO)c1c(C)csc1C
InChIInChI=1S/C12H17NO4S/c1-7-6-18-9(3)11(7)13(10(15)5-14)8(2)12(16)17-4/h6,8,14H,5H2,1-4H3/t8-/m0/s1
InChIKeyJDCFPIAHPPCHDG-QMMMGPOBSA-N
MW271.34 g/mol
LogP1.25
Rot. Bonds4

About methyl (2S)-2-[(2,4-dimethylthiophen-3-yl)-(2-hydroxyacetyl)amino]propanoate

methyl (2S)-2-[(2,4-dimethylthiophen-3-yl)-(2-hydroxyacetyl)amino]propanoate (PubChem CID 22827701) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl (2S)-2-[(2,4-dimethylthiophen-3-yl)-(2-hydroxyacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,4-dimethylthiophen-3-yl)-(2-hydroxyacetyl)amino]propanoate
PubChem CID22827701
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl (2S)-2-[(2,4-dimethylthiophen-3-yl)-(2-hydroxyacetyl)amino]propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)CO)c1c(C)csc1C
InChIInChI=1S/C12H17NO4S/c1-7-6-18-9(3)11(7)13(10(15)5-14)8(2)12(16)17-4/h6,8,14H,5H2,1-4H3/t8-/m0/s1
InChIKeyJDCFPIAHPPCHDG-QMMMGPOBSA-N
XLogP1.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)propanamide
CID 137381087
methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 67568315
methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate
CID 169090005
2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid
CID 6426850
methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate
CID 21434150
2-[2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethyl]sulfinylacetic acid
CID 139597015
2-amino-N-(2,4-dimethylthiophen-3-yl)acetohydrazide
CID 86096848
methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate
CID 12899215
N-(2,4-dimethylthiophen-3-yl)-N-(2-methoxypropyl)acetamide
CID 70146312
methyl (2S)-2-(3-hydroxy-N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 57493569
methyl 2-[2,6-bis(hydroxymethyl)-N-(2-phenylacetyl)anilino]propanoate
CID 171042126
anthracene-9,10-dione;methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
CID 70355149

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,4-dimethylthiophen-3-yl)-(2-hydroxyacetyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(2,4-dimethylthiophen-3-yl)-(2-hydroxyacetyl)amino]propanoate (CID 22827701) is methyl (2S)-2-[(2,4-dimethylthiophen-3-yl)-(2-hydroxyacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,4-dimethylthiophen-3-yl)-(2-hydroxyacetyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,4-dimethylthiophen-3-yl)-(2-hydroxyacetyl)amino]propanoate is COC(=O)[C@H](C)N(C(=O)CO)c1c(C)csc1C.
What is the InChIKey of methyl (2S)-2-[(2,4-dimethylthiophen-3-yl)-(2-hydroxyacetyl)amino]propanoate?
The InChIKey is JDCFPIAHPPCHDG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-7-6-18-9(3)11(7)13(10(15)5-14)8(2)12(16)17-4/h6,8,14H,5H2,1-4H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,4-dimethylthiophen-3-yl)-(2-hydroxyacetyl)amino]propanoate?
methyl (2S)-2-[(2,4-dimethylthiophen-3-yl)-(2-hydroxyacetyl)amino]propanoate has a molecular weight of 271.34 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,4-dimethylthiophen-3-yl)-(2-hydroxyacetyl)amino]propanoate is sourced from PubChem (CID 22827701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).