(3S)-3-[3-[(2S)-2-methoxypropoxy]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C28H39N3O4 — CID 163634138

IUPAC(3S)-3-[3-[(2S)-2-methoxypropoxy]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCO[C@@H](C)COc1cccc([C@H](CC(=O)O)CN2CCC(CCc3ccc4c(n3)NCCC4)C2)c1
InChIInChI=1S/C28H39N3O4/c1-20(34-2)19-35-26-7-3-5-23(15-26)24(16-27(32)33)18-31-14-12-21(17-31)8-10-25-11-9-22-6-4-13-29-28(22)30-25/h3,5,7,9,11,15,20-21,24H,4,6,8,10,12-14,16-19H2,1-2H3,(H,29,30)(H,32,33)/t20-,21?,24+/m0/s1
InChIKeyHYQUUFPURNHSCK-WRLRJORWSA-N
MW481.64 g/mol
LogP4.37
Rot. Bonds12

About (3S)-3-[3-[(2S)-2-methoxypropoxy]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

(3S)-3-[3-[(2S)-2-methoxypropoxy]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 163634138) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is (3S)-3-[3-[(2S)-2-methoxypropoxy]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[(2S)-2-methoxypropoxy]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID163634138
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Name(3S)-3-[3-[(2S)-2-methoxypropoxy]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCO[C@@H](C)COc1cccc([C@H](CC(=O)O)CN2CCC(CCc3ccc4c(n3)NCCC4)C2)c1
InChIInChI=1S/C28H39N3O4/c1-20(34-2)19-35-26-7-3-5-23(15-26)24(16-27(32)33)18-31-14-12-21(17-31)8-10-25-11-9-22-6-4-13-29-28(22)30-25/h3,5,7,9,11,15,20-21,24H,4,6,8,10,12-14,16-19H2,1-2H3,(H,29,30)(H,32,33)/t20-,21?,24+/m0/s1
InChIKeyHYQUUFPURNHSCK-WRLRJORWSA-N
XLogP4.37
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[3-[(2S)-2-methoxypropoxy]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid with MolForge

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Related Compounds

3-[3-(2-methoxypropoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 138542775
3-[3-(2-propan-2-yloxyethoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 138542791
methyl 3-[3-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 130454081
(3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid
CID 121246911
methyl 3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 130454038
CID 131985433
CID 131985433
3-[3-(3-methylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 122553814
3-[3-(3-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 86272632
(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 134279823
3-(3-morpholin-4-ylphenyl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 118978094
methyl 3-[3-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 130454065
3-[3-[amino(ethenyl)amino]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;methanamine
CID 145050309

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(2S)-2-methoxypropoxy]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (3S)-3-[3-[(2S)-2-methoxypropoxy]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 163634138) is (3S)-3-[3-[(2S)-2-methoxypropoxy]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (3S)-3-[3-[(2S)-2-methoxypropoxy]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (3S)-3-[3-[(2S)-2-methoxypropoxy]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is CO[C@@H](C)COc1cccc([C@H](CC(=O)O)CN2CCC(CCc3ccc4c(n3)NCCC4)C2)c1.
What is the InChIKey of (3S)-3-[3-[(2S)-2-methoxypropoxy]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is HYQUUFPURNHSCK-WRLRJORWSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-20(34-2)19-35-26-7-3-5-23(15-26)24(16-27(32)33)18-31-14-12-21(17-31)8-10-25-11-9-22-6-4-13-29-28(22)30-25/h3,5,7,9,11,15,20-21,24H,4,6,8,10,12-14,16-19H2,1-2H3,(H,29,30)(H,32,33)/t20-,21?,24+/m0/s1.
What are the key properties of (3S)-3-[3-[(2S)-2-methoxypropoxy]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(3S)-3-[3-[(2S)-2-methoxypropoxy]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 481.64 g/mol, XLogP of 4.37, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[(2S)-2-methoxypropoxy]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 163634138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).