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

C25H25N3O4 — CID 87461430

IUPAC(2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
SMILESCCC[C@]1(C)C(=O)C=C1N[C@@H](Cc1ccc(Oc2nccc3ccncc23)cc1)C(=O)O
InChIInChI=1S/C25H25N3O4/c1-3-10-25(2)21(14-22(25)29)28-20(24(30)31)13-16-4-6-18(7-5-16)32-23-19-15-26-11-8-17(19)9-12-27-23/h4-9,11-12,14-15,20,28H,3,10,13H2,1-2H3,(H,30,31)/t20-,25-/m0/s1
InChIKeyBEIUEEMYKGUVNV-CPJSRVTESA-N
MW431.49 g/mol
LogP4.28
Rot. Bonds9

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

(2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid (PubChem CID 87461430) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
PubChem CID87461430
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name(2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
SMILESCCC[C@]1(C)C(=O)C=C1N[C@@H](Cc1ccc(Oc2nccc3ccncc23)cc1)C(=O)O
InChIInChI=1S/C25H25N3O4/c1-3-10-25(2)21(14-22(25)29)28-20(24(30)31)13-16-4-6-18(7-5-16)32-23-19-15-26-11-8-17(19)9-12-27-23/h4-9,11-12,14-15,20,28H,3,10,13H2,1-2H3,(H,30,31)/t20-,25-/m0/s1
InChIKeyBEIUEEMYKGUVNV-CPJSRVTESA-N
XLogP4.28
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(3-oxo-4,4-dipropylcyclobuten-1-yl)amino]propanoic acid
CID 87461427
(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
(2S)-2-(methylamino)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 69331358
(2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 10299942
(2S)-2-[(2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 91445620
methyl (2S)-2-amino-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate
CID 69331356
(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-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 10205680
ethyl (2S)-2-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate
CID 91445760
(2S)-2-[bis(2-methylpropyl)sulfamoylamino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 69362919
(2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid
CID 87787031

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid (CID 87461430) is (2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid is CCC[C@]1(C)C(=O)C=C1N[C@@H](Cc1ccc(Oc2nccc3ccncc23)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid?
The InChIKey is BEIUEEMYKGUVNV-CPJSRVTESA-N. The full InChI is InChI=1S/C25H25N3O4/c1-3-10-25(2)21(14-22(25)29)28-20(24(30)31)13-16-4-6-18(7-5-16)32-23-19-15-26-11-8-17(19)9-12-27-23/h4-9,11-12,14-15,20,28H,3,10,13H2,1-2H3,(H,30,31)/t20-,25-/m0/s1.
What are the key properties of (2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid?
(2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid has a molecular weight of 431.49 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid is sourced from PubChem (CID 87461430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).