(2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3,3-dimethylbutanoic acid

C15H20N2O3 — CID 103870959

IUPAC(2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccc2c(c1)CNC2)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-15(2,3)12(14(19)20)17-13(18)9-4-5-10-7-16-8-11(10)6-9/h4-6,12,16H,7-8H2,1-3H3,(H,17,18)(H,19,20)/t12-/m1/s1
InChIKeyMRIASPJXKKCFPQ-GFCCVEGCSA-N
MW276.34 g/mol
LogP1.52
Rot. Bonds3

About (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3,3-dimethylbutanoic acid

(2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3,3-dimethylbutanoic acid (PubChem CID 103870959) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3,3-dimethylbutanoic acid
PubChem CID103870959
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccc2c(c1)CNC2)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-15(2,3)12(14(19)20)17-13(18)9-4-5-10-7-16-8-11(10)6-9/h4-6,12,16H,7-8H2,1-3H3,(H,17,18)(H,19,20)/t12-/m1/s1
InChIKeyMRIASPJXKKCFPQ-GFCCVEGCSA-N
XLogP1.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 43467734
(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61161701
3,3-dimethyl-2-[(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]butanoic acid
CID 102553283
2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 107812985
methyl (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3-methylbutanoate
CID 103998348
N-(1,3-dihydroxypropan-2-yl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999059
N-[1-(methylamino)-1-oxopropan-2-yl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998735
3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)butanoic acid
CID 110489057
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467794
(2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 55163831
(2R)-2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 114103357
2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63209855

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3,3-dimethylbutanoic acid (CID 103870959) is (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)c1ccc2c(c1)CNC2)C(=O)O.
What is the InChIKey of (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3,3-dimethylbutanoic acid?
The InChIKey is MRIASPJXKKCFPQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-15(2,3)12(14(19)20)17-13(18)9-4-5-10-7-16-8-11(10)6-9/h4-6,12,16H,7-8H2,1-3H3,(H,17,18)(H,19,20)/t12-/m1/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3,3-dimethylbutanoic acid?
(2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3,3-dimethylbutanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103870959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).