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

C27H29N3O4 — CID 87461427

IUPAC(2S)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(3-oxo-4,4-dipropylcyclobuten-1-yl)amino]propanoic acid
SMILESCCCC1(CCC)C(=O)C=C1N[C@@H](Cc1ccc(Oc2nccc3ccncc23)cc1)C(=O)O
InChIInChI=1S/C27H29N3O4/c1-3-11-27(12-4-2)23(16-24(27)31)30-22(26(32)33)15-18-5-7-20(8-6-18)34-25-21-17-28-13-9-19(21)10-14-29-25/h5-10,13-14,16-17,22,30H,3-4,11-12,15H2,1-2H3,(H,32,33)/t22-/m0/s1
InChIKeyRZKWJXPCTYHVTI-QFIPXVFZSA-N
MW459.55 g/mol
LogP5.06
Rot. Bonds11

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

(2S)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(3-oxo-4,4-dipropylcyclobuten-1-yl)amino]propanoic acid (PubChem CID 87461427) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is (2S)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(3-oxo-4,4-dipropylcyclobuten-1-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(3-oxo-4,4-dipropylcyclobuten-1-yl)amino]propanoic acid
PubChem CID87461427
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name(2S)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(3-oxo-4,4-dipropylcyclobuten-1-yl)amino]propanoic acid
SMILESCCCC1(CCC)C(=O)C=C1N[C@@H](Cc1ccc(Oc2nccc3ccncc23)cc1)C(=O)O
InChIInChI=1S/C27H29N3O4/c1-3-11-27(12-4-2)23(16-24(27)31)30-22(26(32)33)15-18-5-7-20(8-6-18)34-25-21-17-28-13-9-19(21)10-14-29-25/h5-10,13-14,16-17,22,30H,3-4,11-12,15H2,1-2H3,(H,32,33)/t22-/m0/s1
InChIKeyRZKWJXPCTYHVTI-QFIPXVFZSA-N
XLogP5.06
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(3-oxo-4,4-dipropylcyclobuten-1-yl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(3-oxo-4,4-dipropylcyclobuten-1-yl)amino]propanoic acid (CID 87461427) is (2S)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(3-oxo-4,4-dipropylcyclobuten-1-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(3-oxo-4,4-dipropylcyclobuten-1-yl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(3-oxo-4,4-dipropylcyclobuten-1-yl)amino]propanoic acid is CCCC1(CCC)C(=O)C=C1N[C@@H](Cc1ccc(Oc2nccc3ccncc23)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(3-oxo-4,4-dipropylcyclobuten-1-yl)amino]propanoic acid?
The InChIKey is RZKWJXPCTYHVTI-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-3-11-27(12-4-2)23(16-24(27)31)30-22(26(32)33)15-18-5-7-20(8-6-18)34-25-21-17-28-13-9-19(21)10-14-29-25/h5-10,13-14,16-17,22,30H,3-4,11-12,15H2,1-2H3,(H,32,33)/t22-/m0/s1.
What are the key properties of (2S)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(3-oxo-4,4-dipropylcyclobuten-1-yl)amino]propanoic acid?
(2S)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(3-oxo-4,4-dipropylcyclobuten-1-yl)amino]propanoic acid has a molecular weight of 459.55 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(3-oxo-4,4-dipropylcyclobuten-1-yl)amino]propanoic acid is sourced from PubChem (CID 87461427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).