ethyl 2-(4-amino-3-methylanilino)-4-phenyl-2-sulfanylbutanoate

C19H24N2O2S — CID 87733611

IUPACethyl 2-(4-amino-3-methylanilino)-4-phenyl-2-sulfanylbutanoate
SMILESCCOC(=O)C(S)(CCc1ccccc1)Nc1ccc(N)c(C)c1
InChIInChI=1S/C19H24N2O2S/c1-3-23-18(22)19(24,12-11-15-7-5-4-6-8-15)21-16-9-10-17(20)14(2)13-16/h4-10,13,21,24H,3,11-12,20H2,1-2H3
InChIKeyXIUYDNQVYKKQHR-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.81
Rot. Bonds7

About ethyl 2-(4-amino-3-methylanilino)-4-phenyl-2-sulfanylbutanoate

ethyl 2-(4-amino-3-methylanilino)-4-phenyl-2-sulfanylbutanoate (PubChem CID 87733611) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is ethyl 2-(4-amino-3-methylanilino)-4-phenyl-2-sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-amino-3-methylanilino)-4-phenyl-2-sulfanylbutanoate
PubChem CID87733611
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Nameethyl 2-(4-amino-3-methylanilino)-4-phenyl-2-sulfanylbutanoate
SMILESCCOC(=O)C(S)(CCc1ccccc1)Nc1ccc(N)c(C)c1
InChIInChI=1S/C19H24N2O2S/c1-3-23-18(22)19(24,12-11-15-7-5-4-6-8-15)21-16-9-10-17(20)14(2)13-16/h4-10,13,21,24H,3,11-12,20H2,1-2H3
InChIKeyXIUYDNQVYKKQHR-UHFFFAOYSA-N
XLogP3.81
TPSA64.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
CID 62398393
ethyl 2-(cyclopropylmethylamino)-3-methyl-2-(2-phenylethyl)butanoate
CID 162406377
2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54931234
2-(4-amino-3-methylanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 23104610
ethyl 2-cyano-2-hydroxy-4-phenylbutanoate
CID 139254749
diethyl 3-benzyl-2-hydroxy-2-(2-phenylethyl)butanedioate
CID 66648766
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
2-methyl-2-(3-methylanilino)-4-phenylbutanamide
CID 61005082
diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate
CID 70552408
ethyl 2-(3-methylanilino)-2-propylpentanoate
CID 63525337
2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid
CID 19604478

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-3-methylanilino)-4-phenyl-2-sulfanylbutanoate?
The IUPAC name of ethyl 2-(4-amino-3-methylanilino)-4-phenyl-2-sulfanylbutanoate (CID 87733611) is ethyl 2-(4-amino-3-methylanilino)-4-phenyl-2-sulfanylbutanoate.
What is the SMILES notation for ethyl 2-(4-amino-3-methylanilino)-4-phenyl-2-sulfanylbutanoate?
The canonical SMILES for ethyl 2-(4-amino-3-methylanilino)-4-phenyl-2-sulfanylbutanoate is CCOC(=O)C(S)(CCc1ccccc1)Nc1ccc(N)c(C)c1.
What is the InChIKey of ethyl 2-(4-amino-3-methylanilino)-4-phenyl-2-sulfanylbutanoate?
The InChIKey is XIUYDNQVYKKQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-3-23-18(22)19(24,12-11-15-7-5-4-6-8-15)21-16-9-10-17(20)14(2)13-16/h4-10,13,21,24H,3,11-12,20H2,1-2H3.
What are the key properties of ethyl 2-(4-amino-3-methylanilino)-4-phenyl-2-sulfanylbutanoate?
ethyl 2-(4-amino-3-methylanilino)-4-phenyl-2-sulfanylbutanoate has a molecular weight of 344.48 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-3-methylanilino)-4-phenyl-2-sulfanylbutanoate is sourced from PubChem (CID 87733611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).