methyl 4-[(5-amino-2-methylpentanoyl)amino]-3-methylbenzoate

C15H22N2O3 — CID 104684128

IUPACmethyl 4-[(5-amino-2-methylpentanoyl)amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)CCCN)c(C)c1
InChIInChI=1S/C15H22N2O3/c1-10(5-4-8-16)14(18)17-13-7-6-12(9-11(13)2)15(19)20-3/h6-7,9-10H,4-5,8,16H2,1-3H3,(H,17,18)
InChIKeyWCJBKELCVVSJGJ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.10
Rot. Bonds6

About methyl 4-[(5-amino-2-methylpentanoyl)amino]-3-methylbenzoate

methyl 4-[(5-amino-2-methylpentanoyl)amino]-3-methylbenzoate (PubChem CID 104684128) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 4-[(5-amino-2-methylpentanoyl)amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(5-amino-2-methylpentanoyl)amino]-3-methylbenzoate
PubChem CID104684128
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 4-[(5-amino-2-methylpentanoyl)amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)CCCN)c(C)c1
InChIInChI=1S/C15H22N2O3/c1-10(5-4-8-16)14(18)17-13-7-6-12(9-11(13)2)15(19)20-3/h6-7,9-10H,4-5,8,16H2,1-3H3,(H,17,18)
InChIKeyWCJBKELCVVSJGJ-UHFFFAOYSA-N
XLogP2.10
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-N-(4-hydroxy-2-methylphenyl)-2-methylpentanamide
CID 104685172
methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate
CID 107568716
methyl 4-(3-aminopropanoylamino)-3-methylbenzoate
CID 43712706
5-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-2-methylpentanamide
CID 104683435
5-amino-N-(2,4-dibromophenyl)-2-methylpentanamide
CID 113440855
5-amino-N-(2-fluoro-3-methylphenyl)-2-methylpentanamide
CID 114254673
4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid
CID 62726428
5-amino-N-(2-bromo-4-chlorophenyl)-2-methylpentanamide
CID 113441065
dimethyl 2-(2-methylpentanoylamino)benzene-1,4-dicarboxylate
CID 3140483
methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate
CID 66174126
5-amino-2-methyl-N-(2,4,5-trifluorophenyl)pentanamide
CID 104685005
5-amino-N-(2-bromo-4-fluorophenyl)-2-methylpentanamide
CID 104683578

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-amino-2-methylpentanoyl)amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[(5-amino-2-methylpentanoyl)amino]-3-methylbenzoate (CID 104684128) is methyl 4-[(5-amino-2-methylpentanoyl)amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(5-amino-2-methylpentanoyl)amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(5-amino-2-methylpentanoyl)amino]-3-methylbenzoate is COC(=O)c1ccc(NC(=O)C(C)CCCN)c(C)c1.
What is the InChIKey of methyl 4-[(5-amino-2-methylpentanoyl)amino]-3-methylbenzoate?
The InChIKey is WCJBKELCVVSJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(5-4-8-16)14(18)17-13-7-6-12(9-11(13)2)15(19)20-3/h6-7,9-10H,4-5,8,16H2,1-3H3,(H,17,18).
What are the key properties of methyl 4-[(5-amino-2-methylpentanoyl)amino]-3-methylbenzoate?
methyl 4-[(5-amino-2-methylpentanoyl)amino]-3-methylbenzoate has a molecular weight of 278.35 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-amino-2-methylpentanoyl)amino]-3-methylbenzoate is sourced from PubChem (CID 104684128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).