methyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]pentanoate

C18H26N2O4 — CID 51064933

IUPACmethyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1cccc(C)c1
InChIInChI=1S/C18H26N2O4/c1-12(2)10-15(18(23)24-4)20-16(21)8-9-19-17(22)14-7-5-6-13(3)11-14/h5-7,11-12,15H,8-10H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyVWFVYIUYTNRDRJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.82
Rot. Bonds8

About methyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]pentanoate

methyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]pentanoate (PubChem CID 51064933) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]pentanoate
PubChem CID51064933
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namemethyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1cccc(C)c1
InChIInChI=1S/C18H26N2O4/c1-12(2)10-15(18(23)24-4)20-16(21)8-9-19-17(22)14-7-5-6-13(3)11-14/h5-7,11-12,15H,8-10H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyVWFVYIUYTNRDRJ-UHFFFAOYSA-N
XLogP1.82
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-2-[[2-[2-[(3-methylbenzoyl)amino]acetyl]oxyacetyl]amino]pentanoate
CID 46613942
N-[3-(butan-2-ylamino)-3-oxopropyl]-3-methylbenzamide
CID 17191435
N-[3-(benzhydrylamino)-3-oxopropyl]-3-methylbenzamide
CID 2442272
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
CID 51072605
methyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate
CID 103493403
methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 40570434
N-[3-(tert-butylamino)-3-oxopropyl]-3-methylbenzamide
CID 17191330
methyl (2R)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798268
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267
methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate
CID 82546362

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]pentanoate (CID 51064933) is methyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]pentanoate is COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1cccc(C)c1.
What is the InChIKey of methyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]pentanoate?
The InChIKey is VWFVYIUYTNRDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12(2)10-15(18(23)24-4)20-16(21)8-9-19-17(22)14-7-5-6-13(3)11-14/h5-7,11-12,15H,8-10H2,1-4H3,(H,19,22)(H,20,21).
What are the key properties of methyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]pentanoate?
methyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]pentanoate has a molecular weight of 334.42 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]pentanoate is sourced from PubChem (CID 51064933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).