methyl 3-[(2-amino-4-methoxybutanoyl)amino]benzoate

C13H18N2O4 — CID 62475767

IUPACmethyl 3-[(2-amino-4-methoxybutanoyl)amino]benzoate
SMILESCOCCC(N)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C13H18N2O4/c1-18-7-6-11(14)12(16)15-10-5-3-4-9(8-10)13(17)19-2/h3-5,8,11H,6-7,14H2,1-2H3,(H,15,16)
InChIKeyHZBWDAOJUPNEGQ-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.78
Rot. Bonds6

About methyl 3-[(2-amino-4-methoxybutanoyl)amino]benzoate

methyl 3-[(2-amino-4-methoxybutanoyl)amino]benzoate (PubChem CID 62475767) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 3-[(2-amino-4-methoxybutanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-4-methoxybutanoyl)amino]benzoate
PubChem CID62475767
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl 3-[(2-amino-4-methoxybutanoyl)amino]benzoate
SMILESCOCCC(N)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C13H18N2O4/c1-18-7-6-11(14)12(16)15-10-5-3-4-9(8-10)13(17)19-2/h3-5,8,11H,6-7,14H2,1-2H3,(H,15,16)
InChIKeyHZBWDAOJUPNEGQ-UHFFFAOYSA-N
XLogP0.78
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
CID 119266102
3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 64894583
2-amino-4-methoxy-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 62473347
3-[(2-amino-3-methoxypropanoyl)amino]benzoic acid
CID 81088494
5-[(2-amino-4-methoxybutanoyl)amino]benzene-1,3-dicarboxylic acid
CID 62475221
methyl 3-(2-ethylbutanoylamino)benzoate
CID 43404089
methyl 3-[(2,2-difluoroacetyl)amino]benzoate
CID 103600805
methyl 4-[(2-amino-5-methoxypentanoyl)amino]benzoate
CID 81089380
2-amino-N-(3-bromo-4-methylphenyl)-4-methoxybutanamide
CID 63334647
2-amino-N-(4-hydroxyphenyl)-4-methoxybutanamide
CID 62472832
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160
N-(3-acetamidophenyl)-2-amino-3-methoxypropanamide;hydrochloride
CID 120983461

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-4-methoxybutanoyl)amino]benzoate?
The IUPAC name of methyl 3-[(2-amino-4-methoxybutanoyl)amino]benzoate (CID 62475767) is methyl 3-[(2-amino-4-methoxybutanoyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(2-amino-4-methoxybutanoyl)amino]benzoate?
The canonical SMILES for methyl 3-[(2-amino-4-methoxybutanoyl)amino]benzoate is COCCC(N)C(=O)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(2-amino-4-methoxybutanoyl)amino]benzoate?
The InChIKey is HZBWDAOJUPNEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-18-7-6-11(14)12(16)15-10-5-3-4-9(8-10)13(17)19-2/h3-5,8,11H,6-7,14H2,1-2H3,(H,15,16).
What are the key properties of methyl 3-[(2-amino-4-methoxybutanoyl)amino]benzoate?
methyl 3-[(2-amino-4-methoxybutanoyl)amino]benzoate has a molecular weight of 266.30 g/mol, XLogP of 0.78, 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-4-methoxybutanoyl)amino]benzoate is sourced from PubChem (CID 62475767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).