(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

C23H26Cl2N4O3 — CID 134500403

IUPAC(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
SMILESO=C(O)C[C@H](NC(=O)C1CN(CCc2ccc3c(n2)NCCC3)C1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H26Cl2N4O3/c24-17-8-15(9-18(25)10-17)20(11-21(30)31)28-23(32)16-12-29(13-16)7-5-19-4-3-14-2-1-6-26-22(14)27-19/h3-4,8-10,16,20H,1-2,5-7,11-13H2,(H,26,27)(H,28,32)(H,30,31)/t20-/m0/s1
InChIKeyKFDAJOWTYLMFAJ-FQEVSTJZSA-N
MW477.39 g/mol
LogP3.55
Rot. Bonds8

About (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

(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 (PubChem CID 134500403) has the molecular formula C23H26Cl2N4O3 and a molecular weight of 477.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134500403
Molecular FormulaC23H26Cl2N4O3
Molecular Weight477.39 g/mol
Exact Mass476.14
IUPAC Name(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
SMILESO=C(O)C[C@H](NC(=O)C1CN(CCc2ccc3c(n2)NCCC3)C1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H26Cl2N4O3/c24-17-8-15(9-18(25)10-17)20(11-21(30)31)28-23(32)16-12-29(13-16)7-5-19-4-3-14-2-1-6-26-22(14)27-19/h3-4,8-10,16,20H,1-2,5-7,11-13H2,(H,26,27)(H,28,32)(H,30,31)/t20-/m0/s1
InChIKeyKFDAJOWTYLMFAJ-FQEVSTJZSA-N
XLogP3.55
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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
(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
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
(3S)-3-(3-phenylphenyl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121527
2-amino-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]propanoic acid
CID 134500999
(3S)-3-(3-pyrrolidin-1-ylphenyl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121708
3-phenyl-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
CID 174204945
(3S)-3-phenyl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121173
(3S)-3-quinolin-3-yl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121855
3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
CID 165121362
3-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 174207189

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C[C@H](NC(=O)C1CN(CCc2ccc3c(n2)NCCC3)C1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (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?
The InChIKey is KFDAJOWTYLMFAJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26Cl2N4O3/c24-17-8-15(9-18(25)10-17)20(11-21(30)31)28-23(32)16-12-29(13-16)7-5-19-4-3-14-2-1-6-26-22(14)27-19/h3-4,8-10,16,20H,1-2,5-7,11-13H2,(H,26,27)(H,28,32)(H,30,31)/t20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.39 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134500403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).