(2S)-2-amino-3-[3-hydroxy-4-(methanesulfonamido)phenyl]-2-methylpropanoic acid

C11H16N2O5S — CID 10446808

IUPAC(2S)-2-amino-3-[3-hydroxy-4-(methanesulfonamido)phenyl]-2-methylpropanoic acid
SMILESC[C@](N)(Cc1ccc(NS(C)(=O)=O)c(O)c1)C(=O)O
InChIInChI=1S/C11H16N2O5S/c1-11(12,10(15)16)6-7-3-4-8(9(14)5-7)13-19(2,17)18/h3-5,13-14H,6,12H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyLOOGGOHHFPUGQV-NSHDSACASA-N
MW288.32 g/mol
LogP0.11
Rot. Bonds5

About (2S)-2-amino-3-[3-hydroxy-4-(methanesulfonamido)phenyl]-2-methylpropanoic acid

(2S)-2-amino-3-[3-hydroxy-4-(methanesulfonamido)phenyl]-2-methylpropanoic acid (PubChem CID 10446808) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-hydroxy-4-(methanesulfonamido)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-hydroxy-4-(methanesulfonamido)phenyl]-2-methylpropanoic acid
PubChem CID10446808
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name(2S)-2-amino-3-[3-hydroxy-4-(methanesulfonamido)phenyl]-2-methylpropanoic acid
SMILESC[C@](N)(Cc1ccc(NS(C)(=O)=O)c(O)c1)C(=O)O
InChIInChI=1S/C11H16N2O5S/c1-11(12,10(15)16)6-7-3-4-8(9(14)5-7)13-19(2,17)18/h3-5,13-14H,6,12H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyLOOGGOHHFPUGQV-NSHDSACASA-N
XLogP0.11
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(4-amino-3-hydroxyphenyl)-2-methylpropanoic acid
CID 57311138
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
(2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid
CID 170692621
(2R)-2-amino-3-(3,4-diaminophenyl)-2-methylpropanoic acid
CID 70564391
5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride
CID 70604204
2-amino-3-(3-cyano-4-hydroxyphenyl)-2-methylpropanoic acid
CID 23458867
2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate
CID 2729001
N-(2-hydroxy-4-methylphenyl)methanesulfonamide
CID 849290
(3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 163965767
N-(4-hydrazinyl-2-hydroxyphenyl)methanesulfonamide
CID 142914316

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-hydroxy-4-(methanesulfonamido)phenyl]-2-methylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-hydroxy-4-(methanesulfonamido)phenyl]-2-methylpropanoic acid (CID 10446808) is (2S)-2-amino-3-[3-hydroxy-4-(methanesulfonamido)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-hydroxy-4-(methanesulfonamido)phenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-hydroxy-4-(methanesulfonamido)phenyl]-2-methylpropanoic acid is C[C@](N)(Cc1ccc(NS(C)(=O)=O)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3-hydroxy-4-(methanesulfonamido)phenyl]-2-methylpropanoic acid?
The InChIKey is LOOGGOHHFPUGQV-NSHDSACASA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-11(12,10(15)16)6-7-3-4-8(9(14)5-7)13-19(2,17)18/h3-5,13-14H,6,12H2,1-2H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-hydroxy-4-(methanesulfonamido)phenyl]-2-methylpropanoic acid?
(2S)-2-amino-3-[3-hydroxy-4-(methanesulfonamido)phenyl]-2-methylpropanoic acid has a molecular weight of 288.32 g/mol, XLogP of 0.11, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-hydroxy-4-(methanesulfonamido)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 10446808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).