2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid

C10H13NO3 — CID 55274516

IUPAC2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid
SMILESCc1ccc([C@H](N)CO)c(C(=O)O)c1
InChIInChI=1S/C10H13NO3/c1-6-2-3-7(9(11)5-12)8(4-6)10(13)14/h2-4,9,12H,5,11H2,1H3,(H,13,14)/t9-/m1/s1
InChIKeyNDUSLAOETILYNC-SECBINFHSA-N
MW195.22 g/mol
LogP0.69
Rot. Bonds3

About 2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid

2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid (PubChem CID 55274516) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid
PubChem CID55274516
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid
SMILESCc1ccc([C@H](N)CO)c(C(=O)O)c1
InChIInChI=1S/C10H13NO3/c1-6-2-3-7(9(11)5-12)8(4-6)10(13)14/h2-4,9,12H,5,11H2,1H3,(H,13,14)/t9-/m1/s1
InChIKeyNDUSLAOETILYNC-SECBINFHSA-N
XLogP0.69
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid
CID 66516475
2-[(1S)-1-amino-2-hydroxyethyl]-5-iodobenzoic acid
CID 66516246
2-[(1R)-1-amino-2-hydroxyethyl]-5-bromobenzoic acid
CID 66515307
(2R)-2-amino-2-(2-fluoro-4-methylphenyl)ethanol;hydrochloride
CID 171221518
(2S)-2-amino-2-(2-fluoro-4-methylphenyl)ethanol;hydrochloride
CID 171201973
(2S)-2-amino-2-(2,4-dimethylphenyl)ethanol
CID 42579716
2-[(1S)-1-amino-2-hydroxyethyl]-5-methylphenol
CID 55277705
2-amino-2-(2-ethyl-5-methylphenyl)ethanol
CID 55283638
4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid
CID 66513892
2-(1-amino-2-hydroxyethyl)-5-methylbenzaldehyde
CID 117277988
(2S)-2-amino-2-(2-methoxy-5-methylphenyl)ethanol
CID 55278412
(2S)-2-amino-2-(2-iodo-5-methylphenyl)ethanol
CID 66515904

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid?
The IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid (CID 55274516) is 2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid is Cc1ccc([C@H](N)CO)c(C(=O)O)c1.
What is the InChIKey of 2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid?
The InChIKey is NDUSLAOETILYNC-SECBINFHSA-N. The full InChI is InChI=1S/C10H13NO3/c1-6-2-3-7(9(11)5-12)8(4-6)10(13)14/h2-4,9,12H,5,11H2,1H3,(H,13,14)/t9-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid?
2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid has a molecular weight of 195.22 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid is sourced from PubChem (CID 55274516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).