3-[(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid

C17H23FN2O4 — CID 122007018

IUPAC3-[(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1CC(C)(C)Oc2cc(F)ccc21)C(=O)O
InChIInChI=1S/C17H23FN2O4/c1-10(15(21)22)9-20(4)16(23)19-13-8-17(2,3)24-14-7-11(18)5-6-12(13)14/h5-7,10,13H,8-9H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyCHMBTGVRERDGBB-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.79
Rot. Bonds4

About 3-[(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122007018) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is 3-[(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122007018
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name3-[(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1CC(C)(C)Oc2cc(F)ccc21)C(=O)O
InChIInChI=1S/C17H23FN2O4/c1-10(15(21)22)9-20(4)16(23)19-13-8-17(2,3)24-14-7-11(18)5-6-12(13)14/h5-7,10,13H,8-9H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyCHMBTGVRERDGBB-UHFFFAOYSA-N
XLogP2.79
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 122007018) is 3-[(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NC1CC(C)(C)Oc2cc(F)ccc21)C(=O)O.
What is the InChIKey of 3-[(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is CHMBTGVRERDGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-10(15(21)22)9-20(4)16(23)19-13-8-17(2,3)24-14-7-11(18)5-6-12(13)14/h5-7,10,13H,8-9H2,1-4H3,(H,19,23)(H,21,22).
What are the key properties of 3-[(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 338.38 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122007018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).