methyl 5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate

C20H18N4O5 — CID 86280626

IUPACmethyl 5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate
SMILESCOC(=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2cccnc2c1O
InChIInChI=1S/C20H18N4O5/c1-29-20(28)16-17(25)14-12(8-5-9-22-14)15(24-16)19(27)23-13(18(21)26)10-11-6-3-2-4-7-11/h2-9,13,25H,10H2,1H3,(H2,21,26)(H,23,27)/t13-/m0/s1
InChIKeyFMSWMAQJUAOTKO-ZDUSSCGKSA-N
MW394.39 g/mol
LogP0.95
Rot. Bonds6

About methyl 5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate

methyl 5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate (PubChem CID 86280626) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is methyl 5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate
PubChem CID86280626
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Namemethyl 5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate
SMILESCOC(=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2cccnc2c1O
InChIInChI=1S/C20H18N4O5/c1-29-20(28)16-17(25)14-12(8-5-9-22-14)15(24-16)19(27)23-13(18(21)26)10-11-6-3-2-4-7-11/h2-9,13,25H,10H2,1H3,(H2,21,26)(H,23,27)/t13-/m0/s1
InChIKeyFMSWMAQJUAOTKO-ZDUSSCGKSA-N
XLogP0.95
TPSA144.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate with MolForge

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Related Compounds

5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-hydroxy-1,6-naphthyridine-7-carboxylic acid
CID 86280627
5-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-8-hydroxy-7-N-[2-(1H-indol-3-yl)ethyl]-1,6-naphthyridine-5,7-dicarboxamide
CID 86280628
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-4-(quinolin-8-yloxymethyl)benzamide
CID 5000225
N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-chloro-6-ethoxypyridine-2-carboxamide
CID 94816376
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid
CID 146128298
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 68727023
N-[(2R)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]isoquinoline-1-carboxamide
CID 95185467
(2S)-2-[(3-aminopyridine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 104741915
methyl (2R)-2-[(2-methylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate
CID 99803493
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-hydroxy-3-methoxy-5-methylbenzamide
CID 56782033
methyl (2S)-2-[[3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carbonyl]amino]-3-phenylpropanoate
CID 20788857
methyl 8-hydroxy-5-[methyl(methylsulfonyl)amino]-1,6-naphthyridine-7-carboxylate
CID 59645218

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate?
The IUPAC name of methyl 5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate (CID 86280626) is methyl 5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate.
What is the SMILES notation for methyl 5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate?
The canonical SMILES for methyl 5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate is COC(=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2cccnc2c1O.
What is the InChIKey of methyl 5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate?
The InChIKey is FMSWMAQJUAOTKO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-29-20(28)16-17(25)14-12(8-5-9-22-14)15(24-16)19(27)23-13(18(21)26)10-11-6-3-2-4-7-11/h2-9,13,25H,10H2,1H3,(H2,21,26)(H,23,27)/t13-/m0/s1.
What are the key properties of methyl 5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate?
methyl 5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate has a molecular weight of 394.39 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate is sourced from PubChem (CID 86280626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).