sodium (2S)-2-[N-(2-ethylsulfanylethyl)-4-methylanilino]propanoate

C14H20NNaO2S — CID 70260495

IUPACsodium (2S)-2-[N-(2-ethylsulfanylethyl)-4-methylanilino]propanoate
SMILESCCSCCN(c1ccc(C)cc1)[C@@H](C)C(=O)[O-].[Na+]
InChIInChI=1S/C14H21NO2S.Na/c1-4-18-10-9-15(12(3)14(16)17)13-7-5-11(2)6-8-13;/h5-8,12H,4,9-10H2,1-3H3,(H,16,17);/q;+1/p-1/t12-;/m0./s1
InChIKeySNTXDBIHKWSWAX-YDALLXLXSA-M
MW289.38 g/mol
LogP-1.30
Rot. Bonds7

About sodium (2S)-2-[N-(2-ethylsulfanylethyl)-4-methylanilino]propanoate

sodium (2S)-2-[N-(2-ethylsulfanylethyl)-4-methylanilino]propanoate (PubChem CID 70260495) has the molecular formula C14H20NNaO2S and a molecular weight of 289.38 g/mol. Its IUPAC name is sodium (2S)-2-[N-(2-ethylsulfanylethyl)-4-methylanilino]propanoate.

Molecular Properties

Compound Namesodium (2S)-2-[N-(2-ethylsulfanylethyl)-4-methylanilino]propanoate
PubChem CID70260495
Molecular FormulaC14H20NNaO2S
Molecular Weight289.38 g/mol
Exact Mass289.11
IUPAC Namesodium (2S)-2-[N-(2-ethylsulfanylethyl)-4-methylanilino]propanoate
SMILESCCSCCN(c1ccc(C)cc1)[C@@H](C)C(=O)[O-].[Na+]
InChIInChI=1S/C14H21NO2S.Na/c1-4-18-10-9-15(12(3)14(16)17)13-7-5-11(2)6-8-13;/h5-8,12H,4,9-10H2,1-3H3,(H,16,17);/q;+1/p-1/t12-;/m0./s1
InChIKeySNTXDBIHKWSWAX-YDALLXLXSA-M
XLogP-1.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

SA-6541
CID 9906720
(R)-3-(4-(dimethylamino)benzylthio)-2-(2-mercaptoacetamido)propanoic acid
CID 44581454
(R)-3-(4-(diethylamino)benzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581627
[(2-Acetylsulfanyl-propionyl)-p-tolyl-amino]-acetic acid
CID 13599149
[(2-Mercapto-propionyl)-p-tolyl-amino]-acetic acid
CID 13599151
6-Methyl-4-(4-methylphenyl)thiomorpholine-2,5-dione
CID 13599165
[(3-Acetylsulfanyl-2-methyl-propionyl)-p-tolyl-amino]-acetic acid
CID 13599178
[(3-Mercapto-2-methyl-propionyl)-p-tolyl-amino]-acetic acid
CID 13599179
6-Methyl-4-(4-methylphenyl)-1,4-thiazepane-2,5-dione
CID 13599180
[(3-Acetylsulfanyl-2-methyl-propionyl)-m-tolyl-amino]-acetic acid
CID 44372803
[(3-Mercapto-2-methyl-propionyl)-m-tolyl-amino]-acetic acid
CID 44372804
[(3-Acetylsulfanyl-2-methyl-propionyl)-(4-isopropyl-phenyl)-amino]-acetic acid
CID 44372937

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[N-(2-ethylsulfanylethyl)-4-methylanilino]propanoate?
The IUPAC name of sodium (2S)-2-[N-(2-ethylsulfanylethyl)-4-methylanilino]propanoate (CID 70260495) is sodium (2S)-2-[N-(2-ethylsulfanylethyl)-4-methylanilino]propanoate.
What is the SMILES notation for sodium (2S)-2-[N-(2-ethylsulfanylethyl)-4-methylanilino]propanoate?
The canonical SMILES for sodium (2S)-2-[N-(2-ethylsulfanylethyl)-4-methylanilino]propanoate is CCSCCN(c1ccc(C)cc1)[C@@H](C)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-[N-(2-ethylsulfanylethyl)-4-methylanilino]propanoate?
The InChIKey is SNTXDBIHKWSWAX-YDALLXLXSA-M. The full InChI is InChI=1S/C14H21NO2S.Na/c1-4-18-10-9-15(12(3)14(16)17)13-7-5-11(2)6-8-13;/h5-8,12H,4,9-10H2,1-3H3,(H,16,17);/q;+1/p-1/t12-;/m0./s1.
What are the key properties of sodium (2S)-2-[N-(2-ethylsulfanylethyl)-4-methylanilino]propanoate?
sodium (2S)-2-[N-(2-ethylsulfanylethyl)-4-methylanilino]propanoate has a molecular weight of 289.38 g/mol, XLogP of -1.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-[N-(2-ethylsulfanylethyl)-4-methylanilino]propanoate is sourced from PubChem (CID 70260495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).