(Z)-4-[4-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid

C23H26N2O4S — CID 93267089

IUPAC(Z)-4-[4-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
SMILESCCc1cccc(C)c1NC(=O)[C@@H](C)Sc1ccc(NC(=O)/C=C(/C)C(=O)O)cc1
InChIInChI=1S/C23H26N2O4S/c1-5-17-8-6-7-14(2)21(17)25-22(27)16(4)30-19-11-9-18(10-12-19)24-20(26)13-15(3)23(28)29/h6-13,16H,5H2,1-4H3,(H,24,26)(H,25,27)(H,28,29)/b15-13-/t16-/m1/s1
InChIKeyKXSTWWMYGSRIRT-UGEDRFTOSA-N
MW426.54 g/mol
LogP4.65
Rot. Bonds8

About (Z)-4-[4-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid

(Z)-4-[4-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid (PubChem CID 93267089) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is (Z)-4-[4-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
PubChem CID93267089
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name(Z)-4-[4-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
SMILESCCc1cccc(C)c1NC(=O)[C@@H](C)Sc1ccc(NC(=O)/C=C(/C)C(=O)O)cc1
InChIInChI=1S/C23H26N2O4S/c1-5-17-8-6-7-14(2)21(17)25-22(27)16(4)30-19-11-9-18(10-12-19)24-20(26)13-15(3)23(28)29/h6-13,16H,5H2,1-4H3,(H,24,26)(H,25,27)(H,28,29)/b15-13-/t16-/m1/s1
InChIKeyKXSTWWMYGSRIRT-UGEDRFTOSA-N
XLogP4.65
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[4-[(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 93267090
(Z)-2-methyl-4-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19059410
(Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 93267076
(E)-4-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 124658145
2,3,4,5-tetrachloro-6-[[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785444
N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 22780531
3-chloro-N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 22782877
(Z)-2-methyl-4-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19059445
(Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 93136982
2-(3-aminophenyl)sulfanyl-N-(2-ethyl-6-methylphenyl)propanamide
CID 18894207
(Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 93267079
N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 18902989

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid (CID 93267089) is (Z)-4-[4-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid is CCc1cccc(C)c1NC(=O)[C@@H](C)Sc1ccc(NC(=O)/C=C(/C)C(=O)O)cc1.
What is the InChIKey of (Z)-4-[4-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is KXSTWWMYGSRIRT-UGEDRFTOSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-5-17-8-6-7-14(2)21(17)25-22(27)16(4)30-19-11-9-18(10-12-19)24-20(26)13-15(3)23(28)29/h6-13,16H,5H2,1-4H3,(H,24,26)(H,25,27)(H,28,29)/b15-13-/t16-/m1/s1.
What are the key properties of (Z)-4-[4-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid?
(Z)-4-[4-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 426.54 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 93267089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).