(2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]butanoic acid

C24H22BrN3O4 — CID 87583107

IUPAC(2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]butanoic acid
SMILESCC(c1ccc(Oc2nccc3ccncc23)cc1)[C@H](NC1=C(Br)C(=O)C1(C)C)C(=O)O
InChIInChI=1S/C24H22BrN3O4/c1-13(19(23(30)31)28-20-18(25)21(29)24(20,2)3)14-4-6-16(7-5-14)32-22-17-12-26-10-8-15(17)9-11-27-22/h4-13,19,28H,1-3H3,(H,30,31)/t13?,19-/m0/s1
InChIKeySEIJSRAEVKUJDC-YFKXAPIDSA-N
MW496.36 g/mol
LogP4.78
Rot. Bonds7

About (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]butanoic acid

(2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]butanoic acid (PubChem CID 87583107) has the molecular formula C24H22BrN3O4 and a molecular weight of 496.36 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]butanoic acid
PubChem CID87583107
Molecular FormulaC24H22BrN3O4
Molecular Weight496.36 g/mol
Exact Mass495.08
IUPAC Name(2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]butanoic acid
SMILESCC(c1ccc(Oc2nccc3ccncc23)cc1)[C@H](NC1=C(Br)C(=O)C1(C)C)C(=O)O
InChIInChI=1S/C24H22BrN3O4/c1-13(19(23(30)31)28-20-18(25)21(29)24(20,2)3)14-4-6-16(7-5-14)32-22-17-12-26-10-8-15(17)9-11-27-22/h4-13,19,28H,1-3H3,(H,30,31)/t13?,19-/m0/s1
InChIKeySEIJSRAEVKUJDC-YFKXAPIDSA-N
XLogP4.78
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(methylamino)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 69331358
(2S)-2-[(2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 91445620
(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
methyl (2S)-2-amino-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate
CID 69331356
(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-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-[bis(2-methylpropyl)sulfamoylamino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 69362919
(2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid
CID 87787144
4-isoquinolin-1-yloxybenzoic acid
CID 80505375
(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-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 20575802

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]butanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]butanoic acid (CID 87583107) is (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]butanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]butanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]butanoic acid is CC(c1ccc(Oc2nccc3ccncc23)cc1)[C@H](NC1=C(Br)C(=O)C1(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]butanoic acid?
The InChIKey is SEIJSRAEVKUJDC-YFKXAPIDSA-N. The full InChI is InChI=1S/C24H22BrN3O4/c1-13(19(23(30)31)28-20-18(25)21(29)24(20,2)3)14-4-6-16(7-5-14)32-22-17-12-26-10-8-15(17)9-11-27-22/h4-13,19,28H,1-3H3,(H,30,31)/t13?,19-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]butanoic acid?
(2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]butanoic acid has a molecular weight of 496.36 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]butanoic acid is sourced from PubChem (CID 87583107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).