4-[amino(carboxy)methyl]-3-methylbenzoic acid

C10H11NO4 — CID 3931705

IUPAC4-[amino(carboxy)methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1C(N)C(=O)O
InChIInChI=1S/C10H11NO4/c1-5-4-6(9(12)13)2-3-7(5)8(11)10(14)15/h2-4,8H,11H2,1H3,(H,12,13)(H,14,15)
InChIKeySGIKDIUCJAUSRD-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.78
Rot. Bonds3

About 4-[amino(carboxy)methyl]-3-methylbenzoic acid

4-[amino(carboxy)methyl]-3-methylbenzoic acid (PubChem CID 3931705) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 4-[amino(carboxy)methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[amino(carboxy)methyl]-3-methylbenzoic acid
PubChem CID3931705
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name4-[amino(carboxy)methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1C(N)C(=O)O
InChIInChI=1S/C10H11NO4/c1-5-4-6(9(12)13)2-3-7(5)8(11)10(14)15/h2-4,8H,11H2,1H3,(H,12,13)(H,14,15)
InChIKeySGIKDIUCJAUSRD-UHFFFAOYSA-N
XLogP0.78
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Aminomethyl)Benzoic Acid
CID 65526
(RS)-aminoindan-1,5-dicarboxylic Acid
CID 2071
alpha-Methyl-4-carboxyphenylglycine
CID 1222
(S)-alpha-methyl-4-carboxyphenylglycine
CID 446355
4-[(S)-amino(carboxy)methyl]-3-methylbenzoic acid
CID 5311261
3-(Aminomethyl)benzoic acid
CID 506073
(2S)-2-amino-2-(2-methylphenyl)acetic acid
CID 1501939
(S)-3,4-Dcpg
CID 16062593
3,4-Dicarboxyphenylglycine
CID 3313698
3-(4-Carbamoylphenyl)benzoic acid
CID 126484502
2-amino-2-(4-methylphenyl)acetic Acid
CID 5152152
alpha-Amino-4-carboxybenzeneacetic acid
CID 5115

Frequently Asked Questions

What is the IUPAC name of 4-[amino(carboxy)methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[amino(carboxy)methyl]-3-methylbenzoic acid (CID 3931705) is 4-[amino(carboxy)methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[amino(carboxy)methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[amino(carboxy)methyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1C(N)C(=O)O.
What is the InChIKey of 4-[amino(carboxy)methyl]-3-methylbenzoic acid?
The InChIKey is SGIKDIUCJAUSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-5-4-6(9(12)13)2-3-7(5)8(11)10(14)15/h2-4,8H,11H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-[amino(carboxy)methyl]-3-methylbenzoic acid?
4-[amino(carboxy)methyl]-3-methylbenzoic acid has a molecular weight of 209.20 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(carboxy)methyl]-3-methylbenzoic acid is sourced from PubChem (CID 3931705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).