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

C12H16N2O4 — CID 114145034

IUPAC3-[[(3-amino-2-methoxypropanoyl)amino]methyl]benzoic acid
SMILESCOC(CN)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-18-10(6-13)11(15)14-7-8-3-2-4-9(5-8)12(16)17/h2-5,10H,6-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyTUTIOLSDXVYYGN-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.03
Rot. Bonds6

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

3-[[(3-amino-2-methoxypropanoyl)amino]methyl]benzoic acid (PubChem CID 114145034) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[[(3-amino-2-methoxypropanoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3-amino-2-methoxypropanoyl)amino]methyl]benzoic acid
PubChem CID114145034
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-[[(3-amino-2-methoxypropanoyl)amino]methyl]benzoic acid
SMILESCOC(CN)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-18-10(6-13)11(15)14-7-8-3-2-4-9(5-8)12(16)17/h2-5,10H,6-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyTUTIOLSDXVYYGN-UHFFFAOYSA-N
XLogP-0.03
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]methyl]benzoic acid
CID 107471779
3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
CID 76894229
3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid
CID 61161892
3-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxypropanamide
CID 106111327
3-amino-N-[(2-hydroxyphenyl)methyl]-2-methoxypropanamide
CID 106113948
3-[(2R)-3-(benzylamino)-2-methoxy-3-oxopropanoyl]oxybenzoic acid
CID 46229622
3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid
CID 108767636
3-[[(3-amino-2-methylpropanoyl)amino]methyl]benzamide
CID 62669665
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride
CID 120992458
3-amino-N-[(4-cyanophenyl)methyl]-2-methoxypropanamide
CID 106111827

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-amino-2-methoxypropanoyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(3-amino-2-methoxypropanoyl)amino]methyl]benzoic acid (CID 114145034) is 3-[[(3-amino-2-methoxypropanoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3-amino-2-methoxypropanoyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(3-amino-2-methoxypropanoyl)amino]methyl]benzoic acid is COC(CN)C(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(3-amino-2-methoxypropanoyl)amino]methyl]benzoic acid?
The InChIKey is TUTIOLSDXVYYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-18-10(6-13)11(15)14-7-8-3-2-4-9(5-8)12(16)17/h2-5,10H,6-7,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[[(3-amino-2-methoxypropanoyl)amino]methyl]benzoic acid?
3-[[(3-amino-2-methoxypropanoyl)amino]methyl]benzoic acid has a molecular weight of 252.27 g/mol, XLogP of -0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-amino-2-methoxypropanoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 114145034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).