4-[(S)-amino(carboxy)methyl]benzoic acid

C9H9NO4 — CID 5311459

IUPAC4-[(S)-amino(carboxy)methyl]benzoic acid
SMILESN[C@H](C(=O)O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyVTMJKPGFERYGJF-ZETCQYMHSA-N
MW195.17 g/mol
LogP0.47
Rot. Bonds3

About 4-[(S)-amino(carboxy)methyl]benzoic acid

4-[(S)-amino(carboxy)methyl]benzoic acid (PubChem CID 5311459) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 4-[(S)-amino(carboxy)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(S)-amino(carboxy)methyl]benzoic acid
PubChem CID5311459
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name4-[(S)-amino(carboxy)methyl]benzoic acid
SMILESN[C@H](C(=O)O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyVTMJKPGFERYGJF-ZETCQYMHSA-N
XLogP0.47
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(S)-amino(carboxy)methyl]benzoic acid?
The IUPAC name of 4-[(S)-amino(carboxy)methyl]benzoic acid (CID 5311459) is 4-[(S)-amino(carboxy)methyl]benzoic acid.
What is the SMILES notation for 4-[(S)-amino(carboxy)methyl]benzoic acid?
The canonical SMILES for 4-[(S)-amino(carboxy)methyl]benzoic acid is N[C@H](C(=O)O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(S)-amino(carboxy)methyl]benzoic acid?
The InChIKey is VTMJKPGFERYGJF-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/t7-/m0/s1.
What are the key properties of 4-[(S)-amino(carboxy)methyl]benzoic acid?
4-[(S)-amino(carboxy)methyl]benzoic acid has a molecular weight of 195.17 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino(carboxy)methyl]benzoic acid is sourced from PubChem (CID 5311459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).