methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride

C13H19ClN2O4 — CID 120992458

IUPACmethyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride
SMILESCOCC(N)C(=O)NCc1cccc(C(=O)OC)c1.Cl
InChIInChI=1S/C13H18N2O4.ClH/c1-18-8-11(14)12(16)15-7-9-4-3-5-10(6-9)13(17)19-2;/h3-6,11H,7-8,14H2,1-2H3,(H,15,16);1H
InChIKeyPMGBJHYJGZIWAU-UHFFFAOYSA-N
MW302.76 g/mol
LogP0.48
Rot. Bonds6

About methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride

methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride (PubChem CID 120992458) has the molecular formula C13H19ClN2O4 and a molecular weight of 302.76 g/mol. Its IUPAC name is methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride
PubChem CID120992458
Molecular FormulaC13H19ClN2O4
Molecular Weight302.76 g/mol
Exact Mass302.10
IUPAC Namemethyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride
SMILESCOCC(N)C(=O)NCc1cccc(C(=O)OC)c1.Cl
InChIInChI=1S/C13H18N2O4.ClH/c1-18-8-11(14)12(16)15-7-9-4-3-5-10(6-9)13(17)19-2;/h3-6,11H,7-8,14H2,1-2H3,(H,15,16);1H
InChIKeyPMGBJHYJGZIWAU-UHFFFAOYSA-N
XLogP0.48
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[(3-chlorophenyl)methyl]-3-methoxypropanamide
CID 81082143
2-amino-N-[(3-chlorophenyl)methyl]-3-methoxypropanamide;hydrochloride
CID 120983730
methyl 3-(acetamidomethyl)benzoate
CID 20717921
3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid
CID 81088349
methyl 3-(hydrazinylmethyl)benzoate;hydrochloride
CID 67019529
methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride
CID 69315585
2-amino-3-methoxy-N-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 120993277
methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
CID 58009722
2-amino-3-methoxy-N-[(4-phenylphenyl)methyl]propanamide
CID 68649669
2-amino-3-methoxy-N-[(4-phenylphenyl)methyl]propanamide;hydrochloride
CID 68649668
N-[3-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydrochloride
CID 120985544
methyl 3-[(4-methylpentanoylamino)methyl]benzoate
CID 144669400

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride (CID 120992458) is methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride is COCC(N)C(=O)NCc1cccc(C(=O)OC)c1.Cl.
What is the InChIKey of methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride?
The InChIKey is PMGBJHYJGZIWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4.ClH/c1-18-8-11(14)12(16)15-7-9-4-3-5-10(6-9)13(17)19-2;/h3-6,11H,7-8,14H2,1-2H3,(H,15,16);1H.
What are the key properties of methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride?
methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride has a molecular weight of 302.76 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride is sourced from PubChem (CID 120992458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).