(2R)-2-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoyl]amino]-2-phenylacetic acid

C22H30N2O4 — CID 140621586

IUPAC(2R)-2-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoyl]amino]-2-phenylacetic acid
SMILESO=C(CCCC(=O)N1CCCC2CCCCC21)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C22H30N2O4/c25-19(23-21(22(27)28)17-9-2-1-3-10-17)13-6-14-20(26)24-15-7-11-16-8-4-5-12-18(16)24/h1-3,9-10,16,18,21H,4-8,11-15H2,(H,23,25)(H,27,28)/t16?,18?,21-/m1/s1
InChIKeyUAHRZJOPZJRXTH-QYGXFBIXSA-N
MW386.49 g/mol
LogP3.28
Rot. Bonds7

About (2R)-2-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoyl]amino]-2-phenylacetic acid

(2R)-2-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoyl]amino]-2-phenylacetic acid (PubChem CID 140621586) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is (2R)-2-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoyl]amino]-2-phenylacetic acid
PubChem CID140621586
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(2R)-2-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoyl]amino]-2-phenylacetic acid
SMILESO=C(CCCC(=O)N1CCCC2CCCCC21)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C22H30N2O4/c25-19(23-21(22(27)28)17-9-2-1-3-10-17)13-6-14-20(26)24-15-7-11-16-8-4-5-12-18(16)24/h1-3,9-10,16,18,21H,4-8,11-15H2,(H,23,25)(H,27,28)/t16?,18?,21-/m1/s1
InChIKeyUAHRZJOPZJRXTH-QYGXFBIXSA-N
XLogP3.28
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoyl]amino]-2-phenylacetic acid with MolForge

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione
CID 66794938
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43406528
N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-phenylprop-2-enamide
CID 66795077
(2R)-2-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-phenylacetic acid
CID 119367976
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione
CID 158776453
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-amino-4-phenylbutan-1-one
CID 65320455
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-benzyl-N-methyl-5-oxopentanamide
CID 66794666
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]-5-oxopentanamide
CID 66794498
2-[3-(3-methylpiperidin-1-yl)propanoylamino]-2-phenylacetic acid
CID 53215856
6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-oxo-N-propylhexanamide
CID 66794351
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 124682814

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoyl]amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoyl]amino]-2-phenylacetic acid (CID 140621586) is (2R)-2-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoyl]amino]-2-phenylacetic acid is O=C(CCCC(=O)N1CCCC2CCCCC21)N[C@@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-2-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoyl]amino]-2-phenylacetic acid?
The InChIKey is UAHRZJOPZJRXTH-QYGXFBIXSA-N. The full InChI is InChI=1S/C22H30N2O4/c25-19(23-21(22(27)28)17-9-2-1-3-10-17)13-6-14-20(26)24-15-7-11-16-8-4-5-12-18(16)24/h1-3,9-10,16,18,21H,4-8,11-15H2,(H,23,25)(H,27,28)/t16?,18?,21-/m1/s1.
What are the key properties of (2R)-2-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoyl]amino]-2-phenylacetic acid?
(2R)-2-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoyl]amino]-2-phenylacetic acid has a molecular weight of 386.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 140621586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).