(3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid

C22H28N6O3 — CID 134500878

IUPAC(3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid
SMILESCc1ncc([C@H](CC(=O)O)NC(=O)N2CC(CCc3ccc4c(n3)NCCC4)C2)cn1
InChIInChI=1S/C22H28N6O3/c1-14-24-10-17(11-25-14)19(9-20(29)30)27-22(31)28-12-15(13-28)4-6-18-7-5-16-3-2-8-23-21(16)26-18/h5,7,10-11,15,19H,2-4,6,8-9,12-13H2,1H3,(H,23,26)(H,27,31)(H,29,30)/t19-/m0/s1
InChIKeyIOPLTCJHTRROST-IBGZPJMESA-N
MW424.51 g/mol
LogP2.33
Rot. Bonds7

About (3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid

(3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid (PubChem CID 134500878) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is (3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid
PubChem CID134500878
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name(3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid
SMILESCc1ncc([C@H](CC(=O)O)NC(=O)N2CC(CCc3ccc4c(n3)NCCC4)C2)cn1
InChIInChI=1S/C22H28N6O3/c1-14-24-10-17(11-25-14)19(9-20(29)30)27-22(31)28-12-15(13-28)4-6-18-7-5-16-3-2-8-23-21(16)26-18/h5,7,10-11,15,19H,2-4,6,8-9,12-13H2,1H3,(H,23,26)(H,27,31)(H,29,30)/t19-/m0/s1
InChIKeyIOPLTCJHTRROST-IBGZPJMESA-N
XLogP2.33
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]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

Related Compounds

(3S)-3-(6-methoxy-3-pyridinyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid
CID 134500412
3-(3,5-dichlorophenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
CID 139450840
(3S)-3-quinolin-3-yl-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
CID 134514357
(3S)-7,7-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 69372069
ethane-1,2-diamine;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 10181888
(3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid
CID 139433419
(3S)-8-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 70159028
(3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134500045
(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carboxylic acid
CID 135156560
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid
CID 134500433
(3S)-3-(3,5-dichlorophenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]propanoic acid
CID 134500403
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
CID 139450718

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid (CID 134500878) is (3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid is Cc1ncc([C@H](CC(=O)O)NC(=O)N2CC(CCc3ccc4c(n3)NCCC4)C2)cn1.
What is the InChIKey of (3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid?
The InChIKey is IOPLTCJHTRROST-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N6O3/c1-14-24-10-17(11-25-14)19(9-20(29)30)27-22(31)28-12-15(13-28)4-6-18-7-5-16-3-2-8-23-21(16)26-18/h5,7,10-11,15,19H,2-4,6,8-9,12-13H2,1H3,(H,23,26)(H,27,31)(H,29,30)/t19-/m0/s1.
What are the key properties of (3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid?
(3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid has a molecular weight of 424.51 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 134500878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).