(2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C29H35FN2O5 — CID 158072009

IUPAC(2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESO=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O)C1CCc2cc(F)ccc2O1
InChIInChI=1S/C29H35FN2O5/c30-21-8-12-26-20(17-21)7-11-27(37-26)28(33)32-25(29(34)35)13-14-36-23-15-18(16-23)5-9-22-10-6-19-3-1-2-4-24(19)31-22/h6,8,10,12,17-18,23,25,27H,1-5,7,9,11,13-16H2,(H,32,33)(H,34,35)/t18?,23?,25-,27?/m0/s1
InChIKeyFLXYSZRQVGJKSW-RBCNJQLFSA-N
MW510.61 g/mol
LogP4.18
Rot. Bonds10

About (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

(2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 158072009) has the molecular formula C29H35FN2O5 and a molecular weight of 510.61 g/mol. Its IUPAC name is (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
PubChem CID158072009
Molecular FormulaC29H35FN2O5
Molecular Weight510.61 g/mol
Exact Mass510.25
IUPAC Name(2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESO=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O)C1CCc2cc(F)ccc2O1
InChIInChI=1S/C29H35FN2O5/c30-21-8-12-26-20(17-21)7-11-27(37-26)28(33)32-25(29(34)35)13-14-36-23-15-18(16-23)5-9-22-10-6-19-3-1-2-4-24(19)31-22/h6,8,10,12,17-18,23,25,27H,1-5,7,9,11,13-16H2,(H,32,33)(H,34,35)/t18?,23?,25-,27?/m0/s1
InChIKeyFLXYSZRQVGJKSW-RBCNJQLFSA-N
XLogP4.18
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483524
N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide
CID 176455564
Methyl 4-[(cyclohexylcarbamoyl)methoxy]-6-fluoroquinoline-2-carboxylate
CID 53113080
2-[6-[(4,6-Diphenyl-2-pyridinyl)oxy]hexanoylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 22089102
2-[6-[[6-(4-Fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 23501775
2-[6-[[6-(4-Fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid
CID 23501830
N-[6-[(6-(4-fluorophenyl)-4-phenyl-2-pyridinyl)oxy]-hexanoyl]-O-[N-tert-butyloxycarbonyl-3-aminopropyl]tyrosine
CID 54358428
N-[6-[(6-(4-fluorophenyl)-4-phenyl-2-pyridinyl)oxy]-hexanoyl]tyrosine
CID 54437595
2-[6-[[6-(4-Fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-(methylamino)propoxy]phenyl]propanoic acid
CID 59078102
(2S)-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 59899599
N-[3-[4-[2-carboxy-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]ethyl]phenoxy]propyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 60130985
N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[3,2-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide
CID 67270278

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The IUPAC name of (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 158072009) is (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.
What is the SMILES notation for (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The canonical SMILES for (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is O=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O)C1CCc2cc(F)ccc2O1.
What is the InChIKey of (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The InChIKey is FLXYSZRQVGJKSW-RBCNJQLFSA-N. The full InChI is InChI=1S/C29H35FN2O5/c30-21-8-12-26-20(17-21)7-11-27(37-26)28(33)32-25(29(34)35)13-14-36-23-15-18(16-23)5-9-22-10-6-19-3-1-2-4-24(19)31-22/h6,8,10,12,17-18,23,25,27H,1-5,7,9,11,13-16H2,(H,32,33)(H,34,35)/t18?,23?,25-,27?/m0/s1.
What are the key properties of (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
(2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 510.61 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 158072009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).