4-fluoro-5-hydroxy-6-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid

C18H23FN2O6 — CID 175571977

IUPAC4-fluoro-5-hydroxy-6-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCN(CC(=O)Nc1cc2c(c(F)c1O)CC(C(=O)O)C2)C(=O)OC(C)(C)C
InChIInChI=1S/C18H23FN2O6/c1-18(2,3)27-17(26)21(4)8-13(22)20-12-7-9-5-10(16(24)25)6-11(9)14(19)15(12)23/h7,10,23H,5-6,8H2,1-4H3,(H,20,22)(H,24,25)
InChIKeyQUCHCKUUPRYSSJ-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.14
Rot. Bonds4

About 4-fluoro-5-hydroxy-6-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid

4-fluoro-5-hydroxy-6-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 175571977) has the molecular formula C18H23FN2O6 and a molecular weight of 382.39 g/mol. Its IUPAC name is 4-fluoro-5-hydroxy-6-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-5-hydroxy-6-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID175571977
Molecular FormulaC18H23FN2O6
Molecular Weight382.39 g/mol
Exact Mass382.15
IUPAC Name4-fluoro-5-hydroxy-6-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCN(CC(=O)Nc1cc2c(c(F)c1O)CC(C(=O)O)C2)C(=O)OC(C)(C)C
InChIInChI=1S/C18H23FN2O6/c1-18(2,3)27-17(26)21(4)8-13(22)20-12-7-9-5-10(16(24)25)6-11(9)14(19)15(12)23/h7,10,23H,5-6,8H2,1-4H3,(H,20,22)(H,24,25)
InChIKeyQUCHCKUUPRYSSJ-UHFFFAOYSA-N
XLogP2.14
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-hydroxy-6-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid?
The IUPAC name of 4-fluoro-5-hydroxy-6-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid (CID 175571977) is 4-fluoro-5-hydroxy-6-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-5-hydroxy-6-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid?
The canonical SMILES for 4-fluoro-5-hydroxy-6-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid is CN(CC(=O)Nc1cc2c(c(F)c1O)CC(C(=O)O)C2)C(=O)OC(C)(C)C.
What is the InChIKey of 4-fluoro-5-hydroxy-6-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid?
The InChIKey is QUCHCKUUPRYSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O6/c1-18(2,3)27-17(26)21(4)8-13(22)20-12-7-9-5-10(16(24)25)6-11(9)14(19)15(12)23/h7,10,23H,5-6,8H2,1-4H3,(H,20,22)(H,24,25).
What are the key properties of 4-fluoro-5-hydroxy-6-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid?
4-fluoro-5-hydroxy-6-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 382.39 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-hydroxy-6-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 175571977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).