4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid

C10H13NO3 — CID 131021441

IUPAC4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid
SMILESC[C@@H](O)[C@@H](N)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H13NO3/c1-6(12)9(11)7-2-4-8(5-3-7)10(13)14/h2-6,9,12H,11H2,1H3,(H,13,14)/t6-,9-/m1/s1
InChIKeyLKEXARUKDNHGRZ-HZGVNTEJSA-N
MW195.22 g/mol
LogP0.77
Rot. Bonds3

About 4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid

4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid (PubChem CID 131021441) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid
PubChem CID131021441
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid
SMILESC[C@@H](O)[C@@H](N)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H13NO3/c1-6(12)9(11)7-2-4-8(5-3-7)10(13)14/h2-6,9,12H,11H2,1H3,(H,13,14)/t6-,9-/m1/s1
InChIKeyLKEXARUKDNHGRZ-HZGVNTEJSA-N
XLogP0.77
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 ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S,2S)-1-amino-2-hydroxypropyl]benzamide
CID 130706174
4-[(1R,2S)-1-amino-2-hydroxypropyl]benzamide
CID 131145263
4-[(1S,2R)-1-amino-2-carboxy-2-hydroxyethyl]benzoic acid
CID 70149736
3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid
CID 130673379
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid
CID 171238860
4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzoic acid;hydrochloride
CID 171266506
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
(1S,2R)-1-amino-1-(4-propan-2-ylphenyl)propan-2-ol;hydrochloride
CID 171162397
1-(1-hydroxyethylamino)ethanol;terephthalic acid
CID 175260616
5-(1-amino-2-hydroxypropyl)pyridine-3-carboxylic acid
CID 55268758

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid?
The IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid (CID 131021441) is 4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid.
What is the SMILES notation for 4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid?
The canonical SMILES for 4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid is C[C@@H](O)[C@@H](N)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid?
The InChIKey is LKEXARUKDNHGRZ-HZGVNTEJSA-N. The full InChI is InChI=1S/C10H13NO3/c1-6(12)9(11)7-2-4-8(5-3-7)10(13)14/h2-6,9,12H,11H2,1H3,(H,13,14)/t6-,9-/m1/s1.
What are the key properties of 4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid?
4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid has a molecular weight of 195.22 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid is sourced from PubChem (CID 131021441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).