(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

C23H32N2O5 — CID 67789098

IUPAC(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESC[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1C2CCCCC2CC[C@H]1C(=O)O
InChIInChI=1S/C23H32N2O5/c1-15(24-18(22(27)28)13-11-16-7-3-2-4-8-16)21(26)25-19-10-6-5-9-17(19)12-14-20(25)23(29)30/h2-4,7-8,15,17-20,24H,5-6,9-14H2,1H3,(H,27,28)(H,29,30)/t15-,17?,18?,19?,20-/m0/s1
InChIKeyKUYZPVSKVPZRSB-ZBBQRLJZSA-N
MW416.52 g/mol
LogP2.68
Rot. Bonds8

About (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 67789098) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID67789098
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESC[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1C2CCCCC2CC[C@H]1C(=O)O
InChIInChI=1S/C23H32N2O5/c1-15(24-18(22(27)28)13-11-16-7-3-2-4-8-16)21(26)25-19-10-6-5-9-17(19)12-14-20(25)23(29)30/h2-4,7-8,15,17-20,24H,5-6,9-14H2,1H3,(H,27,28)(H,29,30)/t15-,17?,18?,19?,20-/m0/s1
InChIKeyKUYZPVSKVPZRSB-ZBBQRLJZSA-N
XLogP2.68
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid with MolForge

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Related Compounds

(2S,3aR,7aS)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 45359124
(2R,3aR,6aR)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71751965
(2S)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[3,4-b]pyridine-2-carboxylic acid
CID 18654873
(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridine-2-carboxylic acid
CID 67852679
(2S,3aR,7aR)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67884906
(2R,3aR,7aR)-6-acetyl-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 129407436
(2S)-1-[(2S)-2-[(1-carboxy-2-phenylethyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67852421
(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 58153755
(3aS,6aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 143503816
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 67187551
1-[2-(4-phenylbutan-2-ylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 70341145
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 67789098) is (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is C[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1C2CCCCC2CC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is KUYZPVSKVPZRSB-ZBBQRLJZSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-15(24-18(22(27)28)13-11-16-7-3-2-4-8-16)21(26)25-19-10-6-5-9-17(19)12-14-20(25)23(29)30/h2-4,7-8,15,17-20,24H,5-6,9-14H2,1H3,(H,27,28)(H,29,30)/t15-,17?,18?,19?,20-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 416.52 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 67789098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).