(3R,4R)-3-[[2-[(2R)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-4-methylhexanoic acid

C22H32N2O4 — CID 166541532

IUPAC(3R,4R)-3-[[2-[(2R)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-4-methylhexanoic acid
SMILESCCc1ccccc1CN1C(=O)CC[C@@H]1CC(=O)N[C@H](CC(=O)O)[C@H](C)CC
InChIInChI=1S/C22H32N2O4/c1-4-15(3)19(13-22(27)28)23-20(25)12-18-10-11-21(26)24(18)14-17-9-7-6-8-16(17)5-2/h6-9,15,18-19H,4-5,10-14H2,1-3H3,(H,23,25)(H,27,28)/t15-,18-,19-/m1/s1
InChIKeyZXLUEYAEHZNWIK-ATZDWAIDSA-N
MW388.51 g/mol
LogP3.14
Rot. Bonds10

About (3R,4R)-3-[[2-[(2R)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-4-methylhexanoic acid

(3R,4R)-3-[[2-[(2R)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-4-methylhexanoic acid (PubChem CID 166541532) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is (3R,4R)-3-[[2-[(2R)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-4-methylhexanoic acid.

Molecular Properties

Compound Name(3R,4R)-3-[[2-[(2R)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-4-methylhexanoic acid
PubChem CID166541532
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name(3R,4R)-3-[[2-[(2R)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-4-methylhexanoic acid
SMILESCCc1ccccc1CN1C(=O)CC[C@@H]1CC(=O)N[C@H](CC(=O)O)[C@H](C)CC
InChIInChI=1S/C22H32N2O4/c1-4-15(3)19(13-22(27)28)23-20(25)12-18-10-11-21(26)24(18)14-17-9-7-6-8-16(17)5-2/h6-9,15,18-19H,4-5,10-14H2,1-3H3,(H,23,25)(H,27,28)/t15-,18-,19-/m1/s1
InChIKeyZXLUEYAEHZNWIK-ATZDWAIDSA-N
XLogP3.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[[2-[(2R)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-4-methylhexanoic acid?
The IUPAC name of (3R,4R)-3-[[2-[(2R)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-4-methylhexanoic acid (CID 166541532) is (3R,4R)-3-[[2-[(2R)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-4-methylhexanoic acid.
What is the SMILES notation for (3R,4R)-3-[[2-[(2R)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-4-methylhexanoic acid?
The canonical SMILES for (3R,4R)-3-[[2-[(2R)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-4-methylhexanoic acid is CCc1ccccc1CN1C(=O)CC[C@@H]1CC(=O)N[C@H](CC(=O)O)[C@H](C)CC.
What is the InChIKey of (3R,4R)-3-[[2-[(2R)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-4-methylhexanoic acid?
The InChIKey is ZXLUEYAEHZNWIK-ATZDWAIDSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-4-15(3)19(13-22(27)28)23-20(25)12-18-10-11-21(26)24(18)14-17-9-7-6-8-16(17)5-2/h6-9,15,18-19H,4-5,10-14H2,1-3H3,(H,23,25)(H,27,28)/t15-,18-,19-/m1/s1.
What are the key properties of (3R,4R)-3-[[2-[(2R)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-4-methylhexanoic acid?
(3R,4R)-3-[[2-[(2R)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-4-methylhexanoic acid has a molecular weight of 388.51 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[[2-[(2R)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-4-methylhexanoic acid is sourced from PubChem (CID 166541532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).