(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]triazole-4-carbonyl]amino]propanoic acid

C22H22Cl2N6O3 — CID 139414470

IUPAC(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]triazole-4-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cnn(CCc2ccc3c(n2)NCCC3)n1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H22Cl2N6O3/c23-15-8-14(9-16(24)10-15)18(11-20(31)32)28-22(33)19-12-26-30(29-19)7-5-17-4-3-13-2-1-6-25-21(13)27-17/h3-4,8-10,12,18H,1-2,5-7,11H2,(H,25,27)(H,28,33)(H,31,32)/t18-/m0/s1
InChIKeyOQDNDMNGSMIMLZ-SFHVURJKSA-N
MW489.36 g/mol
LogP3.53
Rot. Bonds8

About (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]triazole-4-carbonyl]amino]propanoic acid

(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]triazole-4-carbonyl]amino]propanoic acid (PubChem CID 139414470) has the molecular formula C22H22Cl2N6O3 and a molecular weight of 489.36 g/mol. Its IUPAC name is (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]triazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]triazole-4-carbonyl]amino]propanoic acid
PubChem CID139414470
Molecular FormulaC22H22Cl2N6O3
Molecular Weight489.36 g/mol
Exact Mass488.11
IUPAC Name(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]triazole-4-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cnn(CCc2ccc3c(n2)NCCC3)n1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H22Cl2N6O3/c23-15-8-14(9-16(24)10-15)18(11-20(31)32)28-22(33)19-12-26-30(29-19)7-5-17-4-3-13-2-1-6-25-21(13)27-17/h3-4,8-10,12,18H,1-2,5-7,11H2,(H,25,27)(H,28,33)(H,31,32)/t18-/m0/s1
InChIKeyOQDNDMNGSMIMLZ-SFHVURJKSA-N
XLogP3.53
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-(3,5-dichlorophenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414293
3-(3,5-dichlorophenyl)-3-[[2-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]triazole-4-carbonyl]amino]propanoic acid
CID 139414252
(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
3-(3,5-dichlorophenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
CID 139450840
3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414374
(3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414321
(3S)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 139414396
3-(3-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazin-2-yl]amino]propanoic acid
CID 155568897
3-(3,5-dichlorophenyl)-3-[methyl-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134499738
3-(3,5-dichlorophenyl)-3-[[5-(hydroxymethyl)-1-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 159457964
3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 75002097
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]triazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]triazole-4-carbonyl]amino]propanoic acid (CID 139414470) is (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]triazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]triazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]triazole-4-carbonyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)c1cnn(CCc2ccc3c(n2)NCCC3)n1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]triazole-4-carbonyl]amino]propanoic acid?
The InChIKey is OQDNDMNGSMIMLZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22Cl2N6O3/c23-15-8-14(9-16(24)10-15)18(11-20(31)32)28-22(33)19-12-26-30(29-19)7-5-17-4-3-13-2-1-6-25-21(13)27-17/h3-4,8-10,12,18H,1-2,5-7,11H2,(H,25,27)(H,28,33)(H,31,32)/t18-/m0/s1.
What are the key properties of (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]triazole-4-carbonyl]amino]propanoic acid?
(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]triazole-4-carbonyl]amino]propanoic acid has a molecular weight of 489.36 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]triazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 139414470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).