4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid

C10H13NO3 — CID 66513892

IUPAC4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1[C@H](N)CO
InChIInChI=1S/C10H13NO3/c1-6-4-7(10(13)14)2-3-8(6)9(11)5-12/h2-4,9,12H,5,11H2,1H3,(H,13,14)/t9-/m1/s1
InChIKeyLGHAXKNGXMZABE-SECBINFHSA-N
MW195.22 g/mol
LogP0.69
Rot. Bonds3

About 4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid

4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid (PubChem CID 66513892) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid
PubChem CID66513892
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1[C@H](N)CO
InChIInChI=1S/C10H13NO3/c1-6-4-7(10(13)14)2-3-8(6)9(11)5-12/h2-4,9,12H,5,11H2,1H3,(H,13,14)/t9-/m1/s1
InChIKeyLGHAXKNGXMZABE-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

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Related Compounds

4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid
CID 55273418
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid
CID 66514513
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzoic acid
CID 55276793
(2S)-2-amino-2-(2,4-dimethylphenyl)ethanol
CID 42579716
4-[(1R)-1-amino-2-hydroxyethyl]-3-methylphenol
CID 66513632
2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid
CID 55274516
(2S)-2-amino-2-(4-iodo-2-methylphenyl)ethanol
CID 66515906
2-amino-2-(4-bromo-2-methylphenyl)ethanol;hydrochloride
CID 138109643
2-amino-2-(2,4,5-trimethylphenyl)ethanol
CID 17389879
4-[(2R)-2-aminopropyl]-3-methylbenzoic acid
CID 91048329
(2R)-2-amino-2-(2-methyl-4-pyrrolidin-1-ylphenyl)ethanol
CID 66514395
3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid
CID 66510614

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid?
The IUPAC name of 4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid (CID 66513892) is 4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1[C@H](N)CO.
What is the InChIKey of 4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid?
The InChIKey is LGHAXKNGXMZABE-SECBINFHSA-N. The full InChI is InChI=1S/C10H13NO3/c1-6-4-7(10(13)14)2-3-8(6)9(11)5-12/h2-4,9,12H,5,11H2,1H3,(H,13,14)/t9-/m1/s1.
What are the key properties of 4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid?
4-[(1S)-1-amino-2-hydroxyethyl]-3-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 4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid is sourced from PubChem (CID 66513892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).