2-(carboxymethylamino)benzoic acid;3-(carboxymethylamino)benzoic acid

C18H18N2O8 — CID 70207742

IUPAC2-(carboxymethylamino)benzoic acid;3-(carboxymethylamino)benzoic acid
SMILESO=C(O)CNc1cccc(C(=O)O)c1.O=C(O)CNc1ccccc1C(=O)O
InChIInChI=1S/2C9H9NO4/c11-8(12)5-10-7-3-1-2-6(4-7)9(13)14;11-8(12)5-10-7-4-2-1-3-6(7)9(13)14/h2*1-4,10H,5H2,(H,11,12)(H,13,14)
InChIKeyPRLHIYHTCCDXMB-UHFFFAOYSA-N
MW390.35 g/mol
LogP1.76
Rot. Bonds8

About 2-(carboxymethylamino)benzoic acid;3-(carboxymethylamino)benzoic acid

2-(carboxymethylamino)benzoic acid;3-(carboxymethylamino)benzoic acid (PubChem CID 70207742) has the molecular formula C18H18N2O8 and a molecular weight of 390.35 g/mol. Its IUPAC name is 2-(carboxymethylamino)benzoic acid;3-(carboxymethylamino)benzoic acid.

Molecular Properties

Compound Name2-(carboxymethylamino)benzoic acid;3-(carboxymethylamino)benzoic acid
PubChem CID70207742
Molecular FormulaC18H18N2O8
Molecular Weight390.35 g/mol
Exact Mass390.11
IUPAC Name2-(carboxymethylamino)benzoic acid;3-(carboxymethylamino)benzoic acid
SMILESO=C(O)CNc1cccc(C(=O)O)c1.O=C(O)CNc1ccccc1C(=O)O
InChIInChI=1S/2C9H9NO4/c11-8(12)5-10-7-3-1-2-6(4-7)9(13)14;11-8(12)5-10-7-4-2-1-3-6(7)9(13)14/h2*1-4,10H,5H2,(H,11,12)(H,13,14)
InChIKeyPRLHIYHTCCDXMB-UHFFFAOYSA-N
XLogP1.76
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.35
LogP ≤ 51.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 10468410
2-[[2-(3-methylanilino)acetyl]amino]benzoic acid
CID 10589114
2-[[2-(3-fluoroanilino)acetyl]amino]benzoic acid
CID 10850874
2-[[2-(3-carbamoylanilino)acetyl]amino]benzamide
CID 54842453
3-(2-phenylethylamino)benzoic acid
CID 43139401
2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
2-(2-acetylanilino)acetic acid;methanamine
CID 69423543
2-[3-[3-(aminomethyl)benzoyl]anilino]acetic acid
CID 70089675
2-anilinoacetic acid;hydrazine
CID 67393863
3-[(2-chlorobenzoyl)amino]benzoic acid;hydrochloride
CID 67246588
3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid
CID 102823160
2-[2-(pyrrolidine-1-carbonyl)anilino]acetic acid
CID 50969463

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylamino)benzoic acid;3-(carboxymethylamino)benzoic acid?
The IUPAC name of 2-(carboxymethylamino)benzoic acid;3-(carboxymethylamino)benzoic acid (CID 70207742) is 2-(carboxymethylamino)benzoic acid;3-(carboxymethylamino)benzoic acid.
What is the SMILES notation for 2-(carboxymethylamino)benzoic acid;3-(carboxymethylamino)benzoic acid?
The canonical SMILES for 2-(carboxymethylamino)benzoic acid;3-(carboxymethylamino)benzoic acid is O=C(O)CNc1cccc(C(=O)O)c1.O=C(O)CNc1ccccc1C(=O)O.
What is the InChIKey of 2-(carboxymethylamino)benzoic acid;3-(carboxymethylamino)benzoic acid?
The InChIKey is PRLHIYHTCCDXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9NO4/c11-8(12)5-10-7-3-1-2-6(4-7)9(13)14;11-8(12)5-10-7-4-2-1-3-6(7)9(13)14/h2*1-4,10H,5H2,(H,11,12)(H,13,14).
What are the key properties of 2-(carboxymethylamino)benzoic acid;3-(carboxymethylamino)benzoic acid?
2-(carboxymethylamino)benzoic acid;3-(carboxymethylamino)benzoic acid has a molecular weight of 390.35 g/mol, XLogP of 1.76, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylamino)benzoic acid;3-(carboxymethylamino)benzoic acid is sourced from PubChem (CID 70207742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).