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

C22H32N2O4 — CID 175838353

IUPAC(3S)-3-[[2-[(2S)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-5-methylhexanoic acid
SMILESCCc1ccccc1CN1C(=O)CC[C@H]1CC(=O)N[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C22H32N2O4/c1-4-16-7-5-6-8-17(16)14-24-19(9-10-21(24)26)13-20(25)23-18(11-15(2)3)12-22(27)28/h5-8,15,18-19H,4,9-14H2,1-3H3,(H,23,25)(H,27,28)/t18-,19-/m0/s1
InChIKeyBNPORMAHGZBAIT-OALUTQOASA-N
MW388.51 g/mol
LogP3.14
Rot. Bonds10

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

(3S)-3-[[2-[(2S)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-5-methylhexanoic acid (PubChem CID 175838353) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is (3S)-3-[[2-[(2S)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[(2S)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-5-methylhexanoic acid
PubChem CID175838353
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name(3S)-3-[[2-[(2S)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-5-methylhexanoic acid
SMILESCCc1ccccc1CN1C(=O)CC[C@H]1CC(=O)N[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C22H32N2O4/c1-4-16-7-5-6-8-17(16)14-24-19(9-10-21(24)26)13-20(25)23-18(11-15(2)3)12-22(27)28/h5-8,15,18-19H,4,9-14H2,1-3H3,(H,23,25)(H,27,28)/t18-,19-/m0/s1
InChIKeyBNPORMAHGZBAIT-OALUTQOASA-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 (3S)-3-[[2-[(2S)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[2-[(2S)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-5-methylhexanoic acid (CID 175838353) is (3S)-3-[[2-[(2S)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[2-[(2S)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[2-[(2S)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-5-methylhexanoic acid is CCc1ccccc1CN1C(=O)CC[C@H]1CC(=O)N[C@H](CC(=O)O)CC(C)C.
What is the InChIKey of (3S)-3-[[2-[(2S)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-5-methylhexanoic acid?
The InChIKey is BNPORMAHGZBAIT-OALUTQOASA-N. The full InChI is InChI=1S/C22H32N2O4/c1-4-16-7-5-6-8-17(16)14-24-19(9-10-21(24)26)13-20(25)23-18(11-15(2)3)12-22(27)28/h5-8,15,18-19H,4,9-14H2,1-3H3,(H,23,25)(H,27,28)/t18-,19-/m0/s1.
What are the key properties of (3S)-3-[[2-[(2S)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-5-methylhexanoic acid?
(3S)-3-[[2-[(2S)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-5-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 (3S)-3-[[2-[(2S)-1-[(2-ethylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-5-methylhexanoic acid is sourced from PubChem (CID 175838353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).