(2S)-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]propanoic acid

C26H27N3O4 — CID 87461479

IUPAC(2S)-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]propanoic acid
SMILESCCC[C@]1(C)C(=O)C=C1N[C@@H](Cc1ccc(Oc2nc(C)cc3ccncc23)cc1)C(=O)O
InChIInChI=1S/C26H27N3O4/c1-4-10-26(3)22(14-23(26)30)29-21(25(31)32)13-17-5-7-19(8-6-17)33-24-20-15-27-11-9-18(20)12-16(2)28-24/h5-9,11-12,14-15,21,29H,4,10,13H2,1-3H3,(H,31,32)/t21-,26-/m0/s1
InChIKeyAGVSJWFGFHEDPA-LVXARBLLSA-N
MW445.52 g/mol
LogP4.59
Rot. Bonds9

About (2S)-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]propanoic acid

(2S)-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]propanoic acid (PubChem CID 87461479) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (2S)-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]propanoic acid
PubChem CID87461479
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name(2S)-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]propanoic acid
SMILESCCC[C@]1(C)C(=O)C=C1N[C@@H](Cc1ccc(Oc2nc(C)cc3ccncc23)cc1)C(=O)O
InChIInChI=1S/C26H27N3O4/c1-4-10-26(3)22(14-23(26)30)29-21(25(31)32)13-17-5-7-19(8-6-17)33-24-20-15-27-11-9-18(20)12-16(2)28-24/h5-9,11-12,14-15,21,29H,4,10,13H2,1-3H3,(H,31,32)/t21-,26-/m0/s1
InChIKeyAGVSJWFGFHEDPA-LVXARBLLSA-N
XLogP4.59
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 87461430
(2S)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(3-oxo-4,4-dipropylcyclobuten-1-yl)amino]propanoic acid
CID 87461427
(2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 10205680
(2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 20575802
(2S)-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 87462480
(2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 20575783
(2S)-2-[[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 20575800
ethyl (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate
CID 90887341
(2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid;dihydrochloride
CID 70038332
(2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 10299942
(2S)-2-(methylamino)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 69331358
ethyl 2-amino-3-[5-[(3-methyl-2,7-naphthyridin-1-yl)oxy]-2-pyridinyl]propanoate
CID 23497587

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]propanoic acid (CID 87461479) is (2S)-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]propanoic acid is CCC[C@]1(C)C(=O)C=C1N[C@@H](Cc1ccc(Oc2nc(C)cc3ccncc23)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]propanoic acid?
The InChIKey is AGVSJWFGFHEDPA-LVXARBLLSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-4-10-26(3)22(14-23(26)30)29-21(25(31)32)13-17-5-7-19(8-6-17)33-24-20-15-27-11-9-18(20)12-16(2)28-24/h5-9,11-12,14-15,21,29H,4,10,13H2,1-3H3,(H,31,32)/t21-,26-/m0/s1.
What are the key properties of (2S)-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]propanoic acid?
(2S)-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]propanoic acid has a molecular weight of 445.52 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]propanoic acid is sourced from PubChem (CID 87461479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).