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

C18H17N3O3 — CID 69331358

IUPAC(2S)-2-(methylamino)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
SMILESCN[C@@H](Cc1ccc(Oc2nccc3ccncc23)cc1)C(=O)O
InChIInChI=1S/C18H17N3O3/c1-19-16(18(22)23)10-12-2-4-14(5-3-12)24-17-15-11-20-8-6-13(15)7-9-21-17/h2-9,11,16,19H,10H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeyNBIKXAJCGGGBJD-INIZCTEOSA-N
MW323.35 g/mol
LogP2.64
Rot. Bonds6

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

(2S)-2-(methylamino)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid (PubChem CID 69331358) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S)-2-(methylamino)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(methylamino)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
PubChem CID69331358
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(2S)-2-(methylamino)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
SMILESCN[C@@H](Cc1ccc(Oc2nccc3ccncc23)cc1)C(=O)O
InChIInChI=1S/C18H17N3O3/c1-19-16(18(22)23)10-12-2-4-14(5-3-12)24-17-15-11-20-8-6-13(15)7-9-21-17/h2-9,11,16,19H,10H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeyNBIKXAJCGGGBJD-INIZCTEOSA-N
XLogP2.64
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(3-oxo-4,4-dipropylcyclobuten-1-yl)amino]propanoic acid
CID 87461427
methyl (2S)-2-amino-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate
CID 69331356
(2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 87461430
(2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 10299942
(2S)-2-[(2,2-dimethyl-3-oxocyclobutylidene)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 91445620
(2S)-2-[bis(2-methylpropyl)sulfamoylamino]-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 69362919
(2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid
CID 172529864
(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
(2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 20575783
(2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid;dihydrochloride
CID 70038332
ethyl (2S)-2-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate
CID 91445760
(2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 10205680

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(methylamino)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid (CID 69331358) is (2S)-2-(methylamino)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(methylamino)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(methylamino)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid is CN[C@@H](Cc1ccc(Oc2nccc3ccncc23)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(methylamino)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid?
The InChIKey is NBIKXAJCGGGBJD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-19-16(18(22)23)10-12-2-4-14(5-3-12)24-17-15-11-20-8-6-13(15)7-9-21-17/h2-9,11,16,19H,10H2,1H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid?
(2S)-2-(methylamino)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid is sourced from PubChem (CID 69331358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).