2-[[4-(2-aminoethyl)benzoyl]amino]-3-methoxypropanoic acid

C13H18N2O4 — CID 81077743

IUPAC2-[[4-(2-aminoethyl)benzoyl]amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)c1ccc(CCN)cc1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-19-8-11(13(17)18)15-12(16)10-4-2-9(3-5-10)6-7-14/h2-5,11H,6-8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyMOOTYWURDOYPBE-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.02
Rot. Bonds7

About 2-[[4-(2-aminoethyl)benzoyl]amino]-3-methoxypropanoic acid

2-[[4-(2-aminoethyl)benzoyl]amino]-3-methoxypropanoic acid (PubChem CID 81077743) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[[4-(2-aminoethyl)benzoyl]amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[[4-(2-aminoethyl)benzoyl]amino]-3-methoxypropanoic acid
PubChem CID81077743
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[[4-(2-aminoethyl)benzoyl]amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)c1ccc(CCN)cc1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-19-8-11(13(17)18)15-12(16)10-4-2-9(3-5-10)6-7-14/h2-5,11H,6-8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyMOOTYWURDOYPBE-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

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Related Compounds

2-[[4-(2-aminoethyl)benzoyl]amino]-5-methoxypentanoic acid
CID 81084211
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
2-[(4-bromobenzoyl)amino]-3-methoxypropanoic acid
CID 81076799
4-(2-aminoethyl)-N-methoxybenzamide
CID 64974995
(2S)-3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]propanoic acid
CID 61152053
2-[(4-ethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077077
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
4-(2-aminoethyl)-N-but-3-yn-2-ylbenzamide
CID 114417205
4-(2-aminoethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79250291
2-[(4-tert-butylbenzoyl)amino]-4-methoxybutanoic acid
CID 62478568
2-[[2-(4-chlorophenyl)acetyl]amino]-3-methoxypropanoic acid
CID 81077193
(2R)-2-[[4-(aminomethyl)benzoyl]amino]pentanoic acid
CID 113342255

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-aminoethyl)benzoyl]amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[[4-(2-aminoethyl)benzoyl]amino]-3-methoxypropanoic acid (CID 81077743) is 2-[[4-(2-aminoethyl)benzoyl]amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[[4-(2-aminoethyl)benzoyl]amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[[4-(2-aminoethyl)benzoyl]amino]-3-methoxypropanoic acid is COCC(NC(=O)c1ccc(CCN)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(2-aminoethyl)benzoyl]amino]-3-methoxypropanoic acid?
The InChIKey is MOOTYWURDOYPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-19-8-11(13(17)18)15-12(16)10-4-2-9(3-5-10)6-7-14/h2-5,11H,6-8,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[4-(2-aminoethyl)benzoyl]amino]-3-methoxypropanoic acid?
2-[[4-(2-aminoethyl)benzoyl]amino]-3-methoxypropanoic 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 2-[[4-(2-aminoethyl)benzoyl]amino]-3-methoxypropanoic acid is sourced from PubChem (CID 81077743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).