5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride

C11H18ClNO7 — CID 70604204

IUPAC5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride
SMILESC[C@](N)(Cc1ccc(O)c(C(=O)O)c1)C(=O)O.Cl.O.O
InChIInChI=1S/C11H13NO5.ClH.2H2O/c1-11(12,10(16)17)5-6-2-3-8(13)7(4-6)9(14)15;;;/h2-4,13H,5,12H2,1H3,(H,14,15)(H,16,17);1H;2*1H2/t11-;;;/m0.../s1
InChIKeyCFKSKGCZIJSXLB-XVSRHIFFSA-N
MW311.72 g/mol
LogP-0.79
Rot. Bonds4

About 5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride

5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride (PubChem CID 70604204) has the molecular formula C11H18ClNO7 and a molecular weight of 311.72 g/mol. Its IUPAC name is 5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride.

Molecular Properties

Compound Name5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride
PubChem CID70604204
Molecular FormulaC11H18ClNO7
Molecular Weight311.72 g/mol
Exact Mass311.08
IUPAC Name5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride
SMILESC[C@](N)(Cc1ccc(O)c(C(=O)O)c1)C(=O)O.Cl.O.O
InChIInChI=1S/C11H13NO5.ClH.2H2O/c1-11(12,10(16)17)5-6-2-3-8(13)7(4-6)9(14)15;;;/h2-4,13H,5,12H2,1H3,(H,14,15)(H,16,17);1H;2*1H2/t11-;;;/m0.../s1
InChIKeyCFKSKGCZIJSXLB-XVSRHIFFSA-N
XLogP-0.79
TPSA183.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid
CID 170692621
2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid
CID 131886176
[5-(2-amino-2-carboxypropyl)-2-hydroxyphenyl](211At)astatine-211
CID 155761208
2-amino-3-(3-(18F)fluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 176816292
2-amino-3-(3-cyano-4-hydroxyphenyl)-2-methylpropanoic acid
CID 23458867
(2S)-2-amino-3-(4-amino-3-hydroxyphenyl)-2-methylpropanoic acid
CID 57311138
(2R)-2-amino-3-(3,4-diaminophenyl)-2-methylpropanoic acid
CID 70564391
2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate
CID 2729001
2-hydroxy-5-(hydroxymethyl)benzoic acid;hydrate
CID 143701810
(3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 163965767
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride?
The IUPAC name of 5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride (CID 70604204) is 5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride.
What is the SMILES notation for 5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride?
The canonical SMILES for 5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride is C[C@](N)(Cc1ccc(O)c(C(=O)O)c1)C(=O)O.Cl.O.O.
What is the InChIKey of 5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride?
The InChIKey is CFKSKGCZIJSXLB-XVSRHIFFSA-N. The full InChI is InChI=1S/C11H13NO5.ClH.2H2O/c1-11(12,10(16)17)5-6-2-3-8(13)7(4-6)9(14)15;;;/h2-4,13H,5,12H2,1H3,(H,14,15)(H,16,17);1H;2*1H2/t11-;;;/m0.../s1.
What are the key properties of 5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride?
5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride has a molecular weight of 311.72 g/mol, XLogP of -0.79, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride is sourced from PubChem (CID 70604204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).