3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid

C10H13NO3 — CID 130673379

IUPAC3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid
SMILESC[C@H](O)[C@H](N)c1cccc(C(=O)O)c1
InChIInChI=1S/C10H13NO3/c1-6(12)9(11)7-3-2-4-8(5-7)10(13)14/h2-6,9,12H,11H2,1H3,(H,13,14)/t6-,9-/m0/s1
InChIKeyMVRZQNTVBPQDDA-RCOVLWMOSA-N
MW195.22 g/mol
LogP0.77
Rot. Bonds3

About 3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid

3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid (PubChem CID 130673379) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid.

Molecular Properties

Compound Name3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid
PubChem CID130673379
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid
SMILESC[C@H](O)[C@H](N)c1cccc(C(=O)O)c1
InChIInChI=1S/C10H13NO3/c1-6(12)9(11)7-3-2-4-8(5-7)10(13)14/h2-6,9,12H,11H2,1H3,(H,13,14)/t6-,9-/m0/s1
InChIKeyMVRZQNTVBPQDDA-RCOVLWMOSA-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,2R)-1-amino-2-hydroxypropyl]benzoic acid
CID 131021441
3-[(2R)-3-methylbutan-2-yl]benzoic acid
CID 167265147
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
3-(1-aminopropan-2-yl)benzoic acid
CID 55255769
5-(1-amino-2-hydroxypropyl)pyridine-3-carboxylic acid
CID 55268758
3-[(1S)-1-amino-2-hydroxyethyl]benzoic acid
CID 55278123
(1S,2S)-1-amino-1-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 129052960
3-(1,5-dihydroxyhexyl)benzoic acid
CID 175571650
3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid
CID 170914123
3-[1-(3-tert-butylphenyl)ethyl]benzoic acid
CID 175005930
3-[amino-(3-fluorophenyl)methyl]benzoic acid
CID 116938725
(1S,2R)-1-amino-1-(3-phenoxyphenyl)propan-2-ol
CID 171266953

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid?
The IUPAC name of 3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid (CID 130673379) is 3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid.
What is the SMILES notation for 3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid?
The canonical SMILES for 3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid is C[C@H](O)[C@H](N)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid?
The InChIKey is MVRZQNTVBPQDDA-RCOVLWMOSA-N. The full InChI is InChI=1S/C10H13NO3/c1-6(12)9(11)7-3-2-4-8(5-7)10(13)14/h2-6,9,12H,11H2,1H3,(H,13,14)/t6-,9-/m0/s1.
What are the key properties of 3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid?
3-[(1R,2S)-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 3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid is sourced from PubChem (CID 130673379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).