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

C10H11NO4 — CID 5311261

IUPAC4-[(S)-amino(carboxy)methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1[C@H](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)/t8-/m0/s1
InChIKeySGIKDIUCJAUSRD-QMMMGPOBSA-N
MW209.20 g/mol
LogP0.78
Rot. Bonds3

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

4-[(S)-amino(carboxy)methyl]-3-methylbenzoic acid (PubChem CID 5311261) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 4-[(S)-amino(carboxy)methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(S)-amino(carboxy)methyl]-3-methylbenzoic acid
PubChem CID5311261
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name4-[(S)-amino(carboxy)methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1[C@H](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)/t8-/m0/s1
InChIKeySGIKDIUCJAUSRD-QMMMGPOBSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[(S)-amino(carboxy)methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[(S)-amino(carboxy)methyl]-3-methylbenzoic acid (CID 5311261) is 4-[(S)-amino(carboxy)methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(S)-amino(carboxy)methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[(S)-amino(carboxy)methyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1[C@H](N)C(=O)O.
What is the InChIKey of 4-[(S)-amino(carboxy)methyl]-3-methylbenzoic acid?
The InChIKey is SGIKDIUCJAUSRD-QMMMGPOBSA-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)/t8-/m0/s1.
What are the key properties of 4-[(S)-amino(carboxy)methyl]-3-methylbenzoic acid?
4-[(S)-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-[(S)-amino(carboxy)methyl]-3-methylbenzoic acid is sourced from PubChem (CID 5311261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).