(2S)-2-amino-2-methyl-3-(2-oxobenzimidazol-5-yl)propanoic acid

C11H11N3O3 — CID 22799512

IUPAC(2S)-2-amino-2-methyl-3-(2-oxobenzimidazol-5-yl)propanoic acid
SMILESC[C@](N)(Cc1ccc2c(c1)=NC(=O)N=2)C(=O)O
InChIInChI=1S/C11H11N3O3/c1-11(12,9(15)16)5-6-2-3-7-8(4-6)14-10(17)13-7/h2-4H,5,12H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyJJQRNNHVPNITKF-NSHDSACASA-N
MW233.23 g/mol
LogP-0.60
Rot. Bonds3

About (2S)-2-amino-2-methyl-3-(2-oxobenzimidazol-5-yl)propanoic acid

(2S)-2-amino-2-methyl-3-(2-oxobenzimidazol-5-yl)propanoic acid (PubChem CID 22799512) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is (2S)-2-amino-2-methyl-3-(2-oxobenzimidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-methyl-3-(2-oxobenzimidazol-5-yl)propanoic acid
PubChem CID22799512
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name(2S)-2-amino-2-methyl-3-(2-oxobenzimidazol-5-yl)propanoic acid
SMILESC[C@](N)(Cc1ccc2c(c1)=NC(=O)N=2)C(=O)O
InChIInChI=1S/C11H11N3O3/c1-11(12,9(15)16)5-6-2-3-7-8(4-6)14-10(17)13-7/h2-4H,5,12H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyJJQRNNHVPNITKF-NSHDSACASA-N
XLogP-0.60
TPSA105.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-3-(3,4-diaminophenyl)-2-methylpropanoic acid
CID 70564391
(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
(2S)-2-amino-3-(6-methoxynaphthalen-2-yl)-2-methylpropanoic acid
CID 165351752
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
[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-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
(2S)-2-amino-2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid;hydrochloride
CID 70619117
2-amino-2-methyl-3-(4-sulfanylphenyl)propanoic acid
CID 123948298
(2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid
CID 170692621
2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate
CID 2729001

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-methyl-3-(2-oxobenzimidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-2-methyl-3-(2-oxobenzimidazol-5-yl)propanoic acid (CID 22799512) is (2S)-2-amino-2-methyl-3-(2-oxobenzimidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-2-methyl-3-(2-oxobenzimidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-2-methyl-3-(2-oxobenzimidazol-5-yl)propanoic acid is C[C@](N)(Cc1ccc2c(c1)=NC(=O)N=2)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-methyl-3-(2-oxobenzimidazol-5-yl)propanoic acid?
The InChIKey is JJQRNNHVPNITKF-NSHDSACASA-N. The full InChI is InChI=1S/C11H11N3O3/c1-11(12,9(15)16)5-6-2-3-7-8(4-6)14-10(17)13-7/h2-4H,5,12H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-2-methyl-3-(2-oxobenzimidazol-5-yl)propanoic acid?
(2S)-2-amino-2-methyl-3-(2-oxobenzimidazol-5-yl)propanoic acid has a molecular weight of 233.23 g/mol, XLogP of -0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-methyl-3-(2-oxobenzimidazol-5-yl)propanoic acid is sourced from PubChem (CID 22799512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).