2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid

C25H32N2O5 — CID 149465295

IUPAC2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid
SMILESO=C(O)C(CCOCCCCc1ccc2c(n1)CCCC2)NC(=O)[C@@H](O)c1ccccc1
InChIInChI=1S/C25H32N2O5/c28-23(19-9-2-1-3-10-19)24(29)27-22(25(30)31)15-17-32-16-7-6-11-20-14-13-18-8-4-5-12-21(18)26-20/h1-3,9-10,13-14,22-23,28H,4-8,11-12,15-17H2,(H,27,29)(H,30,31)/t22?,23-/m0/s1
InChIKeyZAHORRVRVZLIQU-WCSIJFPASA-N
MW440.54 g/mol
LogP2.99
Rot. Bonds12

About 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid

2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid (PubChem CID 149465295) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid
PubChem CID149465295
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid
SMILESO=C(O)C(CCOCCCCc1ccc2c(n1)CCCC2)NC(=O)[C@@H](O)c1ccccc1
InChIInChI=1S/C25H32N2O5/c28-23(19-9-2-1-3-10-19)24(29)27-22(25(30)31)15-17-32-16-7-6-11-20-14-13-18-8-4-5-12-21(18)26-20/h1-3,9-10,13-14,22-23,28H,4-8,11-12,15-17H2,(H,27,29)(H,30,31)/t22?,23-/m0/s1
InChIKeyZAHORRVRVZLIQU-WCSIJFPASA-N
XLogP2.99
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid with MolForge

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Related Compounds

2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 146462788
(2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 146462629
(2S)-2-[(5-bromo-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid
CID 157333777
(2S)-2-[[(2S)-2-phenylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 161011469
(2S)-2-benzamido-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid
CID 158673691
methyl 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 157053292
2-[(1-phenylazet-1-ium-2-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 171833006
2-[[(Z)-2-anilino-4-(methylamino)but-2-enoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 174336730
2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]azetidin-1-yl]propanoic acid
CID 161123403
2-[[1-(6-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 171832947
(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid
CID 158607056
N-[2-hydroxy-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]acetamide
CID 174333314

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid?
The IUPAC name of 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid (CID 149465295) is 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid.
What is the SMILES notation for 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid?
The canonical SMILES for 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid is O=C(O)C(CCOCCCCc1ccc2c(n1)CCCC2)NC(=O)[C@@H](O)c1ccccc1.
What is the InChIKey of 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid?
The InChIKey is ZAHORRVRVZLIQU-WCSIJFPASA-N. The full InChI is InChI=1S/C25H32N2O5/c28-23(19-9-2-1-3-10-19)24(29)27-22(25(30)31)15-17-32-16-7-6-11-20-14-13-18-8-4-5-12-21(18)26-20/h1-3,9-10,13-14,22-23,28H,4-8,11-12,15-17H2,(H,27,29)(H,30,31)/t22?,23-/m0/s1.
What are the key properties of 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid?
2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid has a molecular weight of 440.54 g/mol, XLogP of 2.99, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid is sourced from PubChem (CID 149465295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).