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

C10H11NO5 — CID 54421140

IUPAC4-[amino(carboxy)methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1C(N)C(=O)O
InChIInChI=1S/C10H11NO5/c1-16-7-4-5(9(12)13)2-3-6(7)8(11)10(14)15/h2-4,8H,11H2,1H3,(H,12,13)(H,14,15)
InChIKeyWAWNIWJPZDZTRM-UHFFFAOYSA-N
MW225.20 g/mol
LogP0.48
Rot. Bonds4

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

4-[amino(carboxy)methyl]-3-methoxybenzoic acid (PubChem CID 54421140) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 4-[amino(carboxy)methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[amino(carboxy)methyl]-3-methoxybenzoic acid
PubChem CID54421140
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name4-[amino(carboxy)methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1C(N)C(=O)O
InChIInChI=1S/C10H11NO5/c1-16-7-4-5(9(12)13)2-3-6(7)8(11)10(14)15/h2-4,8H,11H2,1H3,(H,12,13)(H,14,15)
InChIKeyWAWNIWJPZDZTRM-UHFFFAOYSA-N
XLogP0.48
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-4-propan-2-ylbenzoic acid
CID 20750185
3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid
CID 66510614
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
3-(1-aminoethyl)-4-methoxybenzoic acid
CID 105448791
2-amino-2-(2-ethoxy-4-methoxyphenyl)acetic acid
CID 117323079
3,4-dimethoxybenzoic acid;methanol
CID 144580050
2-amino-2-(5-tert-butyl-2-methoxyphenyl)acetic acid
CID 3582246
3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid
CID 66512316
(2S)-2-amino-2-(2-hydroxy-3,4-dimethoxyphenyl)acetic acid
CID 66513090
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)acetic acid
CID 7046821
2-amino-2-(2,3-dimethoxy-5-methoxycarbonylphenyl)acetic acid
CID 117426052
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847

Frequently Asked Questions

What is the IUPAC name of 4-[amino(carboxy)methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[amino(carboxy)methyl]-3-methoxybenzoic acid (CID 54421140) is 4-[amino(carboxy)methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[amino(carboxy)methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[amino(carboxy)methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1C(N)C(=O)O.
What is the InChIKey of 4-[amino(carboxy)methyl]-3-methoxybenzoic acid?
The InChIKey is WAWNIWJPZDZTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-16-7-4-5(9(12)13)2-3-6(7)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-methoxybenzoic acid?
4-[amino(carboxy)methyl]-3-methoxybenzoic acid has a molecular weight of 225.20 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(carboxy)methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 54421140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).