(2R)-3-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoic acid

C15H19NO4 — CID 124691328

IUPAC(2R)-3-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCc1cc2c(cc1C)O[C@@H](C(=O)NC[C@@H](C)C(=O)O)C2
InChIInChI=1S/C15H19NO4/c1-8-4-11-6-13(20-12(11)5-9(8)2)14(17)16-7-10(3)15(18)19/h4-5,10,13H,6-7H2,1-3H3,(H,16,17)(H,18,19)/t10-,13-/m1/s1
InChIKeyAUEFXQFGMRTUBT-ZWNOBZJWSA-N
MW277.32 g/mol
LogP1.44
Rot. Bonds4

About (2R)-3-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoic acid

(2R)-3-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 124691328) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2R)-3-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoic acid
PubChem CID124691328
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2R)-3-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCc1cc2c(cc1C)O[C@@H](C(=O)NC[C@@H](C)C(=O)O)C2
InChIInChI=1S/C15H19NO4/c1-8-4-11-6-13(20-12(11)5-9(8)2)14(17)16-7-10(3)15(18)19/h4-5,10,13H,6-7H2,1-3H3,(H,16,17)(H,18,19)/t10-,13-/m1/s1
InChIKeyAUEFXQFGMRTUBT-ZWNOBZJWSA-N
XLogP1.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoic acid (CID 124691328) is (2R)-3-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoic acid is Cc1cc2c(cc1C)O[C@@H](C(=O)NC[C@@H](C)C(=O)O)C2.
What is the InChIKey of (2R)-3-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is AUEFXQFGMRTUBT-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H19NO4/c1-8-4-11-6-13(20-12(11)5-9(8)2)14(17)16-7-10(3)15(18)19/h4-5,10,13H,6-7H2,1-3H3,(H,16,17)(H,18,19)/t10-,13-/m1/s1.
What are the key properties of (2R)-3-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoic acid?
(2R)-3-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 124691328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).