methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate

C15H21NO4S — CID 43406395

IUPACmethyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CSc1ccc(OC)cc1)C(C)C
InChIInChI=1S/C15H21NO4S/c1-10(2)14(15(18)20-4)16-13(17)9-21-12-7-5-11(19-3)6-8-12/h5-8,10,14H,9H2,1-4H3,(H,16,17)
InChIKeyKUGGLKVHMXRQAN-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.10
Rot. Bonds7

About methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate

methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate (PubChem CID 43406395) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate
PubChem CID43406395
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CSc1ccc(OC)cc1)C(C)C
InChIInChI=1S/C15H21NO4S/c1-10(2)14(15(18)20-4)16-13(17)9-21-12-7-5-11(19-3)6-8-12/h5-8,10,14H,9H2,1-4H3,(H,16,17)
InChIKeyKUGGLKVHMXRQAN-UHFFFAOYSA-N
XLogP2.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate
CID 43404111
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 79246128
methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate
CID 9277983
2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid
CID 43241779
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 28574214
methyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate
CID 61031463
N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
CID 119588609
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 9478267
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 28956181
methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate
CID 9290283
2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92680171
(2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 92924453

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate (CID 43406395) is methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)CSc1ccc(OC)cc1)C(C)C.
What is the InChIKey of methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate?
The InChIKey is KUGGLKVHMXRQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10(2)14(15(18)20-4)16-13(17)9-21-12-7-5-11(19-3)6-8-12/h5-8,10,14H,9H2,1-4H3,(H,16,17).
What are the key properties of methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate?
methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate has a molecular weight of 311.40 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 43406395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).