[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate

C22H32N2O4 — CID 42027952

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)C2CCCCC2)C(C)C)cc1
InChIInChI=1S/C22H32N2O4/c1-14(2)19(24-21(26)17-8-6-5-7-9-17)22(27)28-16(4)20(25)23-18-12-10-15(3)11-13-18/h10-14,16-17,19H,5-9H2,1-4H3,(H,23,25)(H,24,26)/t16-,19-/m0/s1
InChIKeyZUUGLNREPATKST-LPHOPBHVSA-N
MW388.51 g/mol
LogP3.59
Rot. Bonds7

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate (PubChem CID 42027952) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate
PubChem CID42027952
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)C2CCCCC2)C(C)C)cc1
InChIInChI=1S/C22H32N2O4/c1-14(2)19(24-21(26)17-8-6-5-7-9-17)22(27)28-16(4)20(25)23-18-12-10-15(3)11-13-18/h10-14,16-17,19H,5-9H2,1-4H3,(H,23,25)(H,24,26)/t16-,19-/m0/s1
InChIKeyZUUGLNREPATKST-LPHOPBHVSA-N
XLogP3.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate with MolForge

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Related Compounds

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate
CID 42353174
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531958
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 9400164
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981946
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 40609067
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606236
ethyl 4-[[2-(cyclobutanecarbonylamino)-3-methylpentanoyl]amino]benzoate
CID 42705989
N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 15987928
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932203
[1-(4-fluoroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 42900728
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717556
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 26194169

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate (CID 42027952) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)C2CCCCC2)C(C)C)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate?
The InChIKey is ZUUGLNREPATKST-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-14(2)19(24-21(26)17-8-6-5-7-9-17)22(27)28-16(4)20(25)23-18-12-10-15(3)11-13-18/h10-14,16-17,19H,5-9H2,1-4H3,(H,23,25)(H,24,26)/t16-,19-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate has a molecular weight of 388.51 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate is sourced from PubChem (CID 42027952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).