(3S)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid

C20H24F2N2O4 — CID 170324046

IUPAC(3S)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid
SMILESC[C@H](CNC(=O)CN1C(=O)C(C)(C)c2c(F)c(C3CC3)cc(F)c21)CC(=O)O
InChIInChI=1S/C20H24F2N2O4/c1-10(6-15(26)27)8-23-14(25)9-24-18-13(21)7-12(11-4-5-11)17(22)16(18)20(2,3)19(24)28/h7,10-11H,4-6,8-9H2,1-3H3,(H,23,25)(H,26,27)/t10-/m0/s1
InChIKeyBEBSUQJLEAZYBL-JTQLQIEISA-N
MW394.42 g/mol
LogP2.69
Rot. Bonds7

About (3S)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid

(3S)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 170324046) has the molecular formula C20H24F2N2O4 and a molecular weight of 394.42 g/mol. Its IUPAC name is (3S)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID170324046
Molecular FormulaC20H24F2N2O4
Molecular Weight394.42 g/mol
Exact Mass394.17
IUPAC Name(3S)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid
SMILESC[C@H](CNC(=O)CN1C(=O)C(C)(C)c2c(F)c(C3CC3)cc(F)c21)CC(=O)O
InChIInChI=1S/C20H24F2N2O4/c1-10(6-15(26)27)8-23-14(25)9-24-18-13(21)7-12(11-4-5-11)17(22)16(18)20(2,3)19(24)28/h7,10-11H,4-6,8-9H2,1-3H3,(H,23,25)(H,26,27)/t10-/m0/s1
InChIKeyBEBSUQJLEAZYBL-JTQLQIEISA-N
XLogP2.69
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (3S)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid (CID 170324046) is (3S)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (3S)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (3S)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid is C[C@H](CNC(=O)CN1C(=O)C(C)(C)c2c(F)c(C3CC3)cc(F)c21)CC(=O)O.
What is the InChIKey of (3S)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is BEBSUQJLEAZYBL-JTQLQIEISA-N. The full InChI is InChI=1S/C20H24F2N2O4/c1-10(6-15(26)27)8-23-14(25)9-24-18-13(21)7-12(11-4-5-11)17(22)16(18)20(2,3)19(24)28/h7,10-11H,4-6,8-9H2,1-3H3,(H,23,25)(H,26,27)/t10-/m0/s1.
What are the key properties of (3S)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid?
(3S)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 394.42 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 170324046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).