(2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid;dihydrochloride

C18H19Cl2N3O3 — CID 70038332

IUPAC(2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid;dihydrochloride
SMILESCc1cc2ccncc2c(Oc2ccc(C[C@H](N)C(=O)O)cc2)n1.Cl.Cl
InChIInChI=1S/C18H17N3O3.2ClH/c1-11-8-13-6-7-20-10-15(13)17(21-11)24-14-4-2-12(3-5-14)9-16(19)18(22)23;;/h2-8,10,16H,9,19H2,1H3,(H,22,23);2*1H/t16-;;/m0../s1
InChIKeyHQABAWGIJNMKMK-SQKCAUCHSA-N
MW396.27 g/mol
LogP3.53
Rot. Bonds5

About (2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid;dihydrochloride

(2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid;dihydrochloride (PubChem CID 70038332) has the molecular formula C18H19Cl2N3O3 and a molecular weight of 396.27 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid;dihydrochloride
PubChem CID70038332
Molecular FormulaC18H19Cl2N3O3
Molecular Weight396.27 g/mol
Exact Mass395.08
IUPAC Name(2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid;dihydrochloride
SMILESCc1cc2ccncc2c(Oc2ccc(C[C@H](N)C(=O)O)cc2)n1.Cl.Cl
InChIInChI=1S/C18H17N3O3.2ClH/c1-11-8-13-6-7-20-10-15(13)17(21-11)24-14-4-2-12(3-5-14)9-16(19)18(22)23;;/h2-8,10,16H,9,19H2,1H3,(H,22,23);2*1H/t16-;;/m0../s1
InChIKeyHQABAWGIJNMKMK-SQKCAUCHSA-N
XLogP3.53
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid;dihydrochloride with MolForge

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Related Compounds

(2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 20575783
(2S)-2-amino-3-[4-[(3-phenyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 70040319
ethyl 2-amino-3-[5-[(3-methyl-2,7-naphthyridin-1-yl)oxy]-2-pyridinyl]propanoate
CID 23497587
(2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 20575802
methyl (2S)-2-amino-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate
CID 69331356
(2S)-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]propanoic acid
CID 87461479
ethyl (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate
CID 90887341
(2S)-2-[[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 20575800
(2S)-2-(methylamino)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 69331358
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate
CID 90827095
(3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one;hydrochloride
CID 159787435

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid;dihydrochloride (CID 70038332) is (2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid;dihydrochloride is Cc1cc2ccncc2c(Oc2ccc(C[C@H](N)C(=O)O)cc2)n1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid;dihydrochloride?
The InChIKey is HQABAWGIJNMKMK-SQKCAUCHSA-N. The full InChI is InChI=1S/C18H17N3O3.2ClH/c1-11-8-13-6-7-20-10-15(13)17(21-11)24-14-4-2-12(3-5-14)9-16(19)18(22)23;;/h2-8,10,16H,9,19H2,1H3,(H,22,23);2*1H/t16-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid;dihydrochloride?
(2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid;dihydrochloride has a molecular weight of 396.27 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid;dihydrochloride is sourced from PubChem (CID 70038332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).