(3S)-3-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-methylhexanoic acid

C17H24N2O3 — CID 126435853

IUPAC(3S)-3-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-methylhexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)NC(=O)CN1Cc2ccccc2C1
InChIInChI=1S/C17H24N2O3/c1-12(2)7-15(8-17(21)22)18-16(20)11-19-9-13-5-3-4-6-14(13)10-19/h3-6,12,15H,7-11H2,1-2H3,(H,18,20)(H,21,22)/t15-/m0/s1
InChIKeyFKWNXGUUXOBHTR-HNNXBMFYSA-N
MW304.39 g/mol
LogP2.01
Rot. Bonds7

About (3S)-3-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-methylhexanoic acid

(3S)-3-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-methylhexanoic acid (PubChem CID 126435853) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3S)-3-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-methylhexanoic acid
PubChem CID126435853
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(3S)-3-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-methylhexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)NC(=O)CN1Cc2ccccc2C1
InChIInChI=1S/C17H24N2O3/c1-12(2)7-15(8-17(21)22)18-16(20)11-19-9-13-5-3-4-6-14(13)10-19/h3-6,12,15H,7-11H2,1-2H3,(H,18,20)(H,21,22)/t15-/m0/s1
InChIKeyFKWNXGUUXOBHTR-HNNXBMFYSA-N
XLogP2.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-methylhexanoic acid (CID 126435853) is (3S)-3-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-methylhexanoic acid is CC(C)C[C@@H](CC(=O)O)NC(=O)CN1Cc2ccccc2C1.
What is the InChIKey of (3S)-3-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-methylhexanoic acid?
The InChIKey is FKWNXGUUXOBHTR-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12(2)7-15(8-17(21)22)18-16(20)11-19-9-13-5-3-4-6-14(13)10-19/h3-6,12,15H,7-11H2,1-2H3,(H,18,20)(H,21,22)/t15-/m0/s1.
What are the key properties of (3S)-3-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-methylhexanoic acid?
(3S)-3-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-methylhexanoic acid has a molecular weight of 304.39 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-methylhexanoic acid is sourced from PubChem (CID 126435853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).