methyl 3-[(2-amino-5-methoxypentanoyl)amino]-2-methylbenzoate

C15H22N2O4 — CID 81084760

IUPACmethyl 3-[(2-amino-5-methoxypentanoyl)amino]-2-methylbenzoate
SMILESCOCCCC(N)C(=O)Nc1cccc(C(=O)OC)c1C
InChIInChI=1S/C15H22N2O4/c1-10-11(15(19)21-3)6-4-8-13(10)17-14(18)12(16)7-5-9-20-2/h4,6,8,12H,5,7,9,16H2,1-3H3,(H,17,18)
InChIKeyHXKFBMCLSNZNHG-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.47
Rot. Bonds7

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

methyl 3-[(2-amino-5-methoxypentanoyl)amino]-2-methylbenzoate (PubChem CID 81084760) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 3-[(2-amino-5-methoxypentanoyl)amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-5-methoxypentanoyl)amino]-2-methylbenzoate
PubChem CID81084760
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl 3-[(2-amino-5-methoxypentanoyl)amino]-2-methylbenzoate
SMILESCOCCCC(N)C(=O)Nc1cccc(C(=O)OC)c1C
InChIInChI=1S/C15H22N2O4/c1-10-11(15(19)21-3)6-4-8-13(10)17-14(18)12(16)7-5-9-20-2/h4,6,8,12H,5,7,9,16H2,1-3H3,(H,17,18)
InChIKeyHXKFBMCLSNZNHG-UHFFFAOYSA-N
XLogP1.47
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2-amino-5-methoxypentanoyl)amino]benzamide
CID 81082219
2-amino-N-(2-hydroxyphenyl)-5-methoxypentanamide
CID 81089431
methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate
CID 54996081
methyl 2-[(2-amino-5-methoxypentanoyl)amino]-4-chlorobenzoate
CID 81084917
3-(2-aminohexanoylamino)-N,2-dimethylbenzamide
CID 60854743
2-amino-5-methoxy-N-[2-(trifluoromethyl)phenyl]pentanamide
CID 81082297
2-amino-N-[2-(methanesulfonamido)phenyl]-5-methoxypentanamide
CID 81086132
methyl 3-(2-chloropropanoylamino)-2-methylbenzoate
CID 43699222
methyl 2-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate
CID 79196270
methyl 4-[(2-amino-5-methoxypentanoyl)amino]benzoate
CID 81089380
2-[(2-amino-4-methoxybutanoyl)amino]benzamide
CID 55080862
methyl 3-(ethoxycarbonylamino)-2-methylbenzoate
CID 60731584

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-5-methoxypentanoyl)amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(2-amino-5-methoxypentanoyl)amino]-2-methylbenzoate (CID 81084760) is methyl 3-[(2-amino-5-methoxypentanoyl)amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(2-amino-5-methoxypentanoyl)amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(2-amino-5-methoxypentanoyl)amino]-2-methylbenzoate is COCCCC(N)C(=O)Nc1cccc(C(=O)OC)c1C.
What is the InChIKey of methyl 3-[(2-amino-5-methoxypentanoyl)amino]-2-methylbenzoate?
The InChIKey is HXKFBMCLSNZNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10-11(15(19)21-3)6-4-8-13(10)17-14(18)12(16)7-5-9-20-2/h4,6,8,12H,5,7,9,16H2,1-3H3,(H,17,18).
What are the key properties of methyl 3-[(2-amino-5-methoxypentanoyl)amino]-2-methylbenzoate?
methyl 3-[(2-amino-5-methoxypentanoyl)amino]-2-methylbenzoate has a molecular weight of 294.35 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-5-methoxypentanoyl)amino]-2-methylbenzoate is sourced from PubChem (CID 81084760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).