methyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride

C14H21ClN2O3 — CID 119265257

IUPACmethyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride
SMILESCCCC(N)C(=O)Nc1cc(C(=O)OC)ccc1C.Cl
InChIInChI=1S/C14H20N2O3.ClH/c1-4-5-11(15)13(17)16-12-8-10(14(18)19-3)7-6-9(12)2;/h6-8,11H,4-5,15H2,1-3H3,(H,16,17);1H
InChIKeyWNLUOGGSRYCGQB-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.27
Rot. Bonds5

About methyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride

methyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride (PubChem CID 119265257) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is methyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride
PubChem CID119265257
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Namemethyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride
SMILESCCCC(N)C(=O)Nc1cc(C(=O)OC)ccc1C.Cl
InChIInChI=1S/C14H20N2O3.ClH/c1-4-5-11(15)13(17)16-12-8-10(14(18)19-3)7-6-9(12)2;/h6-8,11H,4-5,15H2,1-3H3,(H,16,17);1H
InChIKeyWNLUOGGSRYCGQB-UHFFFAOYSA-N
XLogP2.27
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate
CID 107568716
methyl 4-methyl-3-[[(2S)-2-phenylpentanoyl]amino]benzoate
CID 7920421
ethyl 3-(2-aminopentanoylamino)-4-(ethylamino)benzoate
CID 119262529
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818
methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate
CID 133184077
methyl 4-methyl-3-[[(2S)-pentan-2-yl]carbamothioylamino]benzoate
CID 100609710
(2R)-2-amino-N-[2-methyl-5-(trifluoromethyl)phenyl]pentanamide
CID 103794824
(2S)-2-amino-N-(2-methyl-5-methylsulfonylphenyl)pentanamide
CID 107568455
methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate
CID 93262404
(2R)-2-amino-N-[2-methyl-5-(methylsulfamoyl)phenyl]pentanamide
CID 103795500
N-[3-(2-aminopentanoylamino)-4-methylphenyl]cyclopropanecarboxamide;hydrochloride
CID 119290704
(2S)-2-amino-N-(2,5-dimethylphenyl)hexanamide
CID 103830807

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride?
The IUPAC name of methyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride (CID 119265257) is methyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride.
What is the SMILES notation for methyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride?
The canonical SMILES for methyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride is CCCC(N)C(=O)Nc1cc(C(=O)OC)ccc1C.Cl.
What is the InChIKey of methyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride?
The InChIKey is WNLUOGGSRYCGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3.ClH/c1-4-5-11(15)13(17)16-12-8-10(14(18)19-3)7-6-9(12)2;/h6-8,11H,4-5,15H2,1-3H3,(H,16,17);1H.
What are the key properties of methyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride?
methyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride has a molecular weight of 300.79 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride is sourced from PubChem (CID 119265257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).