3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid

C13H18N2O4 — CID 81088349

IUPAC3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid
SMILESCOCC(N)C(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H18N2O4/c1-19-8-11(14)12(16)15-6-5-9-3-2-4-10(7-9)13(17)18/h2-4,7,11H,5-6,8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyZMTCWZQMELMKQB-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.02
Rot. Bonds7

About 3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid

3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid (PubChem CID 81088349) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid
PubChem CID81088349
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid
SMILESCOCC(N)C(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H18N2O4/c1-19-8-11(14)12(16)15-6-5-9-3-2-4-10(7-9)13(17)18/h2-4,7,11H,5-6,8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyZMTCWZQMELMKQB-UHFFFAOYSA-N
XLogP0.02
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 63794615
3-[2-[(2-methoxyacetyl)amino]ethyl]benzoic acid
CID 63795093
3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid
CID 63795309
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride
CID 120992458
3-[(2-amino-3-methoxypropanoyl)amino]benzoic acid
CID 81088494
3-[2-(ethoxycarbonylamino)ethyl]benzoic acid
CID 63794940
2-amino-N-[2-(2-hydroxyphenyl)ethyl]-3-methoxypropanamide;hydrochloride
CID 120986590
3-[2-[(2-amino-2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid
CID 115287296
3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid
CID 63795289
methyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride
CID 120873897
3-[2-[[ethyl(2-methoxyethyl)carbamoyl]amino]ethyl]benzoic acid
CID 63793879

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid (CID 81088349) is 3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid is COCC(N)C(=O)NCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid?
The InChIKey is ZMTCWZQMELMKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-19-8-11(14)12(16)15-6-5-9-3-2-4-10(7-9)13(17)18/h2-4,7,11H,5-6,8,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid?
3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 81088349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).