[2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate

C22H26N2O4 — CID 8848617

IUPAC[2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESCc1ccccc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1C)C(C)C
InChIInChI=1S/C22H26N2O4/c1-14(2)20(24-21(26)17-11-7-5-9-15(17)3)22(27)28-13-19(25)23-18-12-8-6-10-16(18)4/h5-12,14,20H,13H2,1-4H3,(H,23,25)(H,24,26)/t20-/m0/s1
InChIKeyDKMZSKBEBHGKIM-FQEVSTJZSA-N
MW382.46 g/mol
LogP3.24
Rot. Bonds7

About [2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate

[2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate (PubChem CID 8848617) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
PubChem CID8848617
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESCc1ccccc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1C)C(C)C
InChIInChI=1S/C22H26N2O4/c1-14(2)20(24-21(26)17-11-7-5-9-15(17)3)22(27)28-13-19(25)23-18-12-8-6-10-16(18)4/h5-12,14,20H,13H2,1-4H3,(H,23,25)(H,24,26)/t20-/m0/s1
InChIKeyDKMZSKBEBHGKIM-FQEVSTJZSA-N
XLogP3.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573284
[2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573306
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848655
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573318
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 55936756
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 40704678
[2-(4-iodo-2-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 16564490
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 42903365
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 40856169
[2-(2-acetylanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491985
[2-(2-acetylanilino)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8557606
[2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 78728936

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate (CID 8848617) is [2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate is Cc1ccccc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1C)C(C)C.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The InChIKey is DKMZSKBEBHGKIM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14(2)20(24-21(26)17-11-7-5-9-15(17)3)22(27)28-13-19(25)23-18-12-8-6-10-16(18)4/h5-12,14,20H,13H2,1-4H3,(H,23,25)(H,24,26)/t20-/m0/s1.
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
[2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate has a molecular weight of 382.46 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 8848617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).