[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate

C18H26N4O5S — CID 8579965

IUPAC[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(N)=O)C(=O)OCC(=O)N(C)CC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C18H26N4O5S/c1-12-4-6-13(7-5-12)20-15(23)10-22(2)16(24)11-27-17(25)14(8-9-28-3)21-18(19)26/h4-7,14H,8-11H2,1-3H3,(H,20,23)(H3,19,21,26)/t14-/m0/s1
InChIKeyHMMBAKICBUXQDC-AWEZNQCLSA-N
MW410.50 g/mol
LogP0.73
Rot. Bonds10

About [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate

[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate (PubChem CID 8579965) has the molecular formula C18H26N4O5S and a molecular weight of 410.50 g/mol. Its IUPAC name is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
PubChem CID8579965
Molecular FormulaC18H26N4O5S
Molecular Weight410.50 g/mol
Exact Mass410.16
IUPAC Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(N)=O)C(=O)OCC(=O)N(C)CC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C18H26N4O5S/c1-12-4-6-13(7-5-12)20-15(23)10-22(2)16(24)11-27-17(25)14(8-9-28-3)21-18(19)26/h4-7,14H,8-11H2,1-3H3,(H,20,23)(H3,19,21,26)/t14-/m0/s1
InChIKeyHMMBAKICBUXQDC-AWEZNQCLSA-N
XLogP0.73
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate with MolForge

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Related Compounds

(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide
CID 2455996
(4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579686
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 7863239
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 2520530
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate
CID 55378999
4-amino-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide
CID 120558863
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7229814
ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate
CID 67365394
[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 9474559
2-[methyl-[2-(4-methylsulfanylphenoxy)acetyl]amino]-N-(4-methylphenyl)acetamide
CID 7893750
3-(carbamoylamino)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 9374487
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(carbamoylamino)-N-methyl-4-methylsulfanylbutanamide
CID 55332527

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate (CID 8579965) is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate is CSCC[C@H](NC(N)=O)C(=O)OCC(=O)N(C)CC(=O)Nc1ccc(C)cc1.
What is the InChIKey of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The InChIKey is HMMBAKICBUXQDC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N4O5S/c1-12-4-6-13(7-5-12)20-15(23)10-22(2)16(24)11-27-17(25)14(8-9-28-3)21-18(19)26/h4-7,14H,8-11H2,1-3H3,(H,20,23)(H3,19,21,26)/t14-/m0/s1.
What are the key properties of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate has a molecular weight of 410.50 g/mol, XLogP of 0.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 8579965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).