methyl (2R)-2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-4-methylsulfanylbutanoate

C16H23NO4S2 — CID 9428591

IUPACmethyl (2R)-2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-4-methylsulfanylbutanoate
SMILESCCOc1ccc(SCC(=O)N[C@H](CCSC)C(=O)OC)cc1
InChIInChI=1S/C16H23NO4S2/c1-4-21-12-5-7-13(8-6-12)23-11-15(18)17-14(9-10-22-3)16(19)20-2/h5-8,14H,4,9-11H2,1-3H3,(H,17,18)/t14-/m1/s1
InChIKeyKWIISKSLSIIQOR-CQSZACIVSA-N
MW357.50 g/mol
LogP2.59
Rot. Bonds10

About methyl (2R)-2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-4-methylsulfanylbutanoate

methyl (2R)-2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-4-methylsulfanylbutanoate (PubChem CID 9428591) has the molecular formula C16H23NO4S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is methyl (2R)-2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-4-methylsulfanylbutanoate
PubChem CID9428591
Molecular FormulaC16H23NO4S2
Molecular Weight357.50 g/mol
Exact Mass357.11
IUPAC Namemethyl (2R)-2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-4-methylsulfanylbutanoate
SMILESCCOc1ccc(SCC(=O)N[C@H](CCSC)C(=O)OC)cc1
InChIInChI=1S/C16H23NO4S2/c1-4-21-12-5-7-13(8-6-12)23-11-15(18)17-14(9-10-22-3)16(19)20-2/h5-8,14H,4,9-11H2,1-3H3,(H,17,18)/t14-/m1/s1
InChIKeyKWIISKSLSIIQOR-CQSZACIVSA-N
XLogP2.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 43630659
methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate
CID 9277983
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43238667
2-(4-ethoxyphenyl)sulfanyl-N-ethylacetamide
CID 60651157
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate
CID 82545994
methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate
CID 113252749
2-(4-ethoxyphenyl)sulfanyl-N-(2-methoxyethoxy)acetamide
CID 79675642
2-(4-ethoxyphenyl)sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 134028864
[2-(4-ethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580195
methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 67565297
methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate
CID 9277750

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2R)-2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-4-methylsulfanylbutanoate (CID 9428591) is methyl (2R)-2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2R)-2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-4-methylsulfanylbutanoate is CCOc1ccc(SCC(=O)N[C@H](CCSC)C(=O)OC)cc1.
What is the InChIKey of methyl (2R)-2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is KWIISKSLSIIQOR-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23NO4S2/c1-4-21-12-5-7-13(8-6-12)23-11-15(18)17-14(9-10-22-3)16(19)20-2/h5-8,14H,4,9-11H2,1-3H3,(H,17,18)/t14-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-4-methylsulfanylbutanoate?
methyl (2R)-2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 357.50 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 9428591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).