(2S)-2-[(2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid

C23H21N3O4 — CID 91445620

IUPAC(2S)-2-[(2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
SMILESCC1(C)C(=O)C/C1=N\[C@@H](Cc1ccc(Oc2nccc3ccncc23)cc1)C(=O)O
InChIInChI=1S/C23H21N3O4/c1-23(2)19(12-20(23)27)26-18(22(28)29)11-14-3-5-16(6-4-14)30-21-17-13-24-9-7-15(17)8-10-25-21/h3-10,13,18H,11-12H2,1-2H3,(H,28,29)/b26-19+/t18-/m0/s1
InChIKeyVNGAHAMRLBHHNF-XIQGZHOOSA-N
MW403.44 g/mol
LogP3.86
Rot. Bonds6

About (2S)-2-[(2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid

(2S)-2-[(2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid (PubChem CID 91445620) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is (2S)-2-[(2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
PubChem CID91445620
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name(2S)-2-[(2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
SMILESCC1(C)C(=O)C/C1=N\[C@@H](Cc1ccc(Oc2nccc3ccncc23)cc1)C(=O)O
InChIInChI=1S/C23H21N3O4/c1-23(2)19(12-20(23)27)26-18(22(28)29)11-14-3-5-16(6-4-14)30-21-17-13-24-9-7-15(17)8-10-25-21/h3-10,13,18H,11-12H2,1-2H3,(H,28,29)/b26-19+/t18-/m0/s1
InChIKeyVNGAHAMRLBHHNF-XIQGZHOOSA-N
XLogP3.86
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[(2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid (CID 91445620) is (2S)-2-[(2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid is CC1(C)C(=O)C/C1=N\[C@@H](Cc1ccc(Oc2nccc3ccncc23)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid?
The InChIKey is VNGAHAMRLBHHNF-XIQGZHOOSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-23(2)19(12-20(23)27)26-18(22(28)29)11-14-3-5-16(6-4-14)30-21-17-13-24-9-7-15(17)8-10-25-21/h3-10,13,18H,11-12H2,1-2H3,(H,28,29)/b26-19+/t18-/m0/s1.
What are the key properties of (2S)-2-[(2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid?
(2S)-2-[(2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid has a molecular weight of 403.44 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid is sourced from PubChem (CID 91445620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).