methyl (2S)-2-[[3-ethyl-1-(4-methylanilino)-1-oxopentan-2-yl]amino]-3-methylbutanoate

C20H32N2O3 — CID 101353213

IUPACmethyl (2S)-2-[[3-ethyl-1-(4-methylanilino)-1-oxopentan-2-yl]amino]-3-methylbutanoate
SMILESCCC(CC)C(N[C@H](C(=O)OC)C(C)C)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H32N2O3/c1-7-15(8-2)18(22-17(13(3)4)20(24)25-6)19(23)21-16-11-9-14(5)10-12-16/h9-13,15,17-18,22H,7-8H2,1-6H3,(H,21,23)/t17-,18?/m0/s1
InChIKeyVJBDCRAXIYTZNQ-ZENAZSQFSA-N
MW348.49 g/mol
LogP3.53
Rot. Bonds9

About methyl (2S)-2-[[3-ethyl-1-(4-methylanilino)-1-oxopentan-2-yl]amino]-3-methylbutanoate

methyl (2S)-2-[[3-ethyl-1-(4-methylanilino)-1-oxopentan-2-yl]amino]-3-methylbutanoate (PubChem CID 101353213) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is methyl (2S)-2-[[3-ethyl-1-(4-methylanilino)-1-oxopentan-2-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-ethyl-1-(4-methylanilino)-1-oxopentan-2-yl]amino]-3-methylbutanoate
PubChem CID101353213
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Namemethyl (2S)-2-[[3-ethyl-1-(4-methylanilino)-1-oxopentan-2-yl]amino]-3-methylbutanoate
SMILESCCC(CC)C(N[C@H](C(=O)OC)C(C)C)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H32N2O3/c1-7-15(8-2)18(22-17(13(3)4)20(24)25-6)19(23)21-16-11-9-14(5)10-12-16/h9-13,15,17-18,22H,7-8H2,1-6H3,(H,21,23)/t17-,18?/m0/s1
InChIKeyVJBDCRAXIYTZNQ-ZENAZSQFSA-N
XLogP3.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[3-ethyl-1-(4-methylanilino)-1-oxopentan-2-yl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-3-methyl-2-(4-methylanilino)butanoate
CID 11356478
methyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate
CID 43623171
methyl (2S)-2-[[(1S)-1-(2-diphenylphosphanylphenyl)-2-(4-methylanilino)-2-oxoethyl]amino]-3-methylbutanoate
CID 98091048
diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate
CID 135030041
methyl 3-methyl-2-[1-(4-methylphenyl)ethylamino]pentanoate
CID 43732410
N-[(2S,3S)-3-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]benzamide
CID 9138580
4-ethoxy-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 55334963
butane;methyl N-(4-methylphenyl)carbamate
CID 155739087
1-(2-amino-3-ethylpentyl)-3-(4-methylphenyl)urea
CID 106286600
(2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide
CID 2093787
3-methyl-N-(4-methylphenyl)-2-[(2-phenylacetyl)amino]butanamide
CID 71534500
N,2-bis(4-methylphenyl)butanamide
CID 2750915

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-ethyl-1-(4-methylanilino)-1-oxopentan-2-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[3-ethyl-1-(4-methylanilino)-1-oxopentan-2-yl]amino]-3-methylbutanoate (CID 101353213) is methyl (2S)-2-[[3-ethyl-1-(4-methylanilino)-1-oxopentan-2-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[3-ethyl-1-(4-methylanilino)-1-oxopentan-2-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[3-ethyl-1-(4-methylanilino)-1-oxopentan-2-yl]amino]-3-methylbutanoate is CCC(CC)C(N[C@H](C(=O)OC)C(C)C)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[[3-ethyl-1-(4-methylanilino)-1-oxopentan-2-yl]amino]-3-methylbutanoate?
The InChIKey is VJBDCRAXIYTZNQ-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-7-15(8-2)18(22-17(13(3)4)20(24)25-6)19(23)21-16-11-9-14(5)10-12-16/h9-13,15,17-18,22H,7-8H2,1-6H3,(H,21,23)/t17-,18?/m0/s1.
What are the key properties of methyl (2S)-2-[[3-ethyl-1-(4-methylanilino)-1-oxopentan-2-yl]amino]-3-methylbutanoate?
methyl (2S)-2-[[3-ethyl-1-(4-methylanilino)-1-oxopentan-2-yl]amino]-3-methylbutanoate has a molecular weight of 348.49 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-ethyl-1-(4-methylanilino)-1-oxopentan-2-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 101353213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).