ethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate

C13H18N2O4 — CID 81088417

IUPACethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(N)COC)cc1
InChIInChI=1S/C13H18N2O4/c1-3-19-13(17)9-4-6-10(7-5-9)15-12(16)11(14)8-18-2/h4-7,11H,3,8,14H2,1-2H3,(H,15,16)
InChIKeyDOCNHDWCUMCBPV-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.78
Rot. Bonds6

About ethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate

ethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate (PubChem CID 81088417) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate
PubChem CID81088417
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nameethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(N)COC)cc1
InChIInChI=1S/C13H18N2O4/c1-3-19-13(17)9-4-6-10(7-5-9)15-12(16)11(14)8-18-2/h4-7,11H,3,8,14H2,1-2H3,(H,15,16)
InChIKeyDOCNHDWCUMCBPV-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

ethyl 4-(2-aminobutanoylamino)benzoate
CID 61252115
ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate
CID 103830868
2-amino-3-methoxy-N-[4-(propanoylamino)phenyl]propanamide;hydrochloride
CID 120986274
ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate
CID 81082689
ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate
CID 145446038
2-amino-N-(4-tert-butylphenyl)-3-methoxypropanamide
CID 81081326
ethyl 4-(2-chloropropanoylamino)benzoate
CID 42599434
ethyl (E)-3-[4-[(2-amino-3-methoxypropanoyl)amino]phenyl]prop-2-enoate
CID 81071877
propyl 4-[[(2R)-2-aminopentanoyl]amino]benzoate
CID 103793905
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057
ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112989351
2-amino-N-(3,4-dimethylphenyl)-3-methoxypropanamide
CID 81081537

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate?
The IUPAC name of ethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate (CID 81088417) is ethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(N)COC)cc1.
What is the InChIKey of ethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate?
The InChIKey is DOCNHDWCUMCBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-19-13(17)9-4-6-10(7-5-9)15-12(16)11(14)8-18-2/h4-7,11H,3,8,14H2,1-2H3,(H,15,16).
What are the key properties of ethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate?
ethyl 4-[(2-amino-3-methoxypropanoyl)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 ethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate is sourced from PubChem (CID 81088417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).