(3R,4R)-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylpentanoic acid

C21H27FN2O4 — CID 170324076

IUPAC(3R,4R)-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylpentanoic acid
SMILESC[C@H](CC(=O)O)[C@@H](C)NC(=O)CN1C(=O)C(C)(C)c2c1ccc(C1CC1)c2F
InChIInChI=1S/C21H27FN2O4/c1-11(9-17(26)27)12(2)23-16(25)10-24-15-8-7-14(13-5-6-13)19(22)18(15)21(3,4)20(24)28/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,23,25)(H,26,27)/t11-,12-/m1/s1
InChIKeyPNDWSOUYDQNPJO-VXGBXAGGSA-N
MW390.46 g/mol
LogP2.94
Rot. Bonds7

About (3R,4R)-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylpentanoic acid

(3R,4R)-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylpentanoic acid (PubChem CID 170324076) has the molecular formula C21H27FN2O4 and a molecular weight of 390.46 g/mol. Its IUPAC name is (3R,4R)-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3R,4R)-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylpentanoic acid
PubChem CID170324076
Molecular FormulaC21H27FN2O4
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC Name(3R,4R)-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylpentanoic acid
SMILESC[C@H](CC(=O)O)[C@@H](C)NC(=O)CN1C(=O)C(C)(C)c2c1ccc(C1CC1)c2F
InChIInChI=1S/C21H27FN2O4/c1-11(9-17(26)27)12(2)23-16(25)10-24-15-8-7-14(13-5-6-13)19(22)18(15)21(3,4)20(24)28/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,23,25)(H,26,27)/t11-,12-/m1/s1
InChIKeyPNDWSOUYDQNPJO-VXGBXAGGSA-N
XLogP2.94
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (3R,4R)-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylpentanoic acid (CID 170324076) is (3R,4R)-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (3R,4R)-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (3R,4R)-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylpentanoic acid is C[C@H](CC(=O)O)[C@@H](C)NC(=O)CN1C(=O)C(C)(C)c2c1ccc(C1CC1)c2F.
What is the InChIKey of (3R,4R)-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is PNDWSOUYDQNPJO-VXGBXAGGSA-N. The full InChI is InChI=1S/C21H27FN2O4/c1-11(9-17(26)27)12(2)23-16(25)10-24-15-8-7-14(13-5-6-13)19(22)18(15)21(3,4)20(24)28/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,23,25)(H,26,27)/t11-,12-/m1/s1.
What are the key properties of (3R,4R)-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylpentanoic acid?
(3R,4R)-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 390.46 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 170324076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).