(2R)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

C17H21N3O4S — CID 39847119

IUPAC(2R)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCn1cc(C(=O)N[C@H](CCSC)C(=O)O)c(=O)c2ccc(C)nc21
InChIInChI=1S/C17H21N3O4S/c1-4-20-9-12(14(21)11-6-5-10(2)18-15(11)20)16(22)19-13(17(23)24)7-8-25-3/h5-6,9,13H,4,7-8H2,1-3H3,(H,19,22)(H,23,24)/t13-/m1/s1
InChIKeyQQIXVNCPHQWLQG-CYBMUJFWSA-N
MW363.44 g/mol
LogP1.66
Rot. Bonds7

About (2R)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 39847119) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is (2R)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID39847119
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name(2R)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCn1cc(C(=O)N[C@H](CCSC)C(=O)O)c(=O)c2ccc(C)nc21
InChIInChI=1S/C17H21N3O4S/c1-4-20-9-12(14(21)11-6-5-10(2)18-15(11)20)16(22)19-13(17(23)24)7-8-25-3/h5-6,9,13H,4,7-8H2,1-3H3,(H,19,22)(H,23,24)/t13-/m1/s1
InChIKeyQQIXVNCPHQWLQG-CYBMUJFWSA-N
XLogP1.66
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 91640816
1-ethyl-7-methyl-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide
CID 53013742
methyl 2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-3-phenylpropanoate
CID 85081023
1-ethyl-N-[1-(4-fluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 53087103
1-ethyl-N-[(2R)-2-hydroxypropyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 95074253
1-ethyl-N-(3-hydroxypropyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 11087497
1-ethyl-7-methyl-4-oxo-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]-1,8-naphthyridine-3-carboxamide
CID 9463206
1-ethyl-N-(2-fluorophenyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 859264
N-(2-benzylphenyl)-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 2083370
N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 71482324
N-[(E)-[(E)-but-2-enylidene]amino]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 45278452
(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl) hydrogen carbonate
CID 69164316

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 39847119) is (2R)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is CCn1cc(C(=O)N[C@H](CCSC)C(=O)O)c(=O)c2ccc(C)nc21.
What is the InChIKey of (2R)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QQIXVNCPHQWLQG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-4-20-9-12(14(21)11-6-5-10(2)18-15(11)20)16(22)19-13(17(23)24)7-8-25-3/h5-6,9,13H,4,7-8H2,1-3H3,(H,19,22)(H,23,24)/t13-/m1/s1.
What are the key properties of (2R)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 363.44 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 39847119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).