2-[[4-hydroxy-7-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid

C20H21N3O8S — CID 118978285

IUPAC2-[[4-hydroxy-7-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid
SMILESCN1Cc2c(c(O)c(C(=O)NCC(=O)O)c(=O)n2Cc2ccc(S(C)(=O)=O)cc2)CC1=O
InChIInChI=1S/C20H21N3O8S/c1-22-10-14-13(7-15(22)24)18(27)17(19(28)21-8-16(25)26)20(29)23(14)9-11-3-5-12(6-4-11)32(2,30)31/h3-6,27H,7-10H2,1-2H3,(H,21,28)(H,25,26)
InChIKeyMIWWKEJYAYACER-UHFFFAOYSA-N
MW463.47 g/mol
LogP-0.67
Rot. Bonds6

About 2-[[4-hydroxy-7-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-7-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid (PubChem CID 118978285) has the molecular formula C20H21N3O8S and a molecular weight of 463.47 g/mol. Its IUPAC name is 2-[[4-hydroxy-7-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-7-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid
PubChem CID118978285
Molecular FormulaC20H21N3O8S
Molecular Weight463.47 g/mol
Exact Mass463.10
IUPAC Name2-[[4-hydroxy-7-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid
SMILESCN1Cc2c(c(O)c(C(=O)NCC(=O)O)c(=O)n2Cc2ccc(S(C)(=O)=O)cc2)CC1=O
InChIInChI=1S/C20H21N3O8S/c1-22-10-14-13(7-15(22)24)18(27)17(19(28)21-8-16(25)26)20(29)23(14)9-11-3-5-12(6-4-11)32(2,30)31/h3-6,27H,7-10H2,1-2H3,(H,21,28)(H,25,26)
InChIKeyMIWWKEJYAYACER-UHFFFAOYSA-N
XLogP-0.67
TPSA163.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-7-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-7-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid (CID 118978285) is 2-[[4-hydroxy-7-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-7-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-7-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid is CN1Cc2c(c(O)c(C(=O)NCC(=O)O)c(=O)n2Cc2ccc(S(C)(=O)=O)cc2)CC1=O.
What is the InChIKey of 2-[[4-hydroxy-7-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid?
The InChIKey is MIWWKEJYAYACER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O8S/c1-22-10-14-13(7-15(22)24)18(27)17(19(28)21-8-16(25)26)20(29)23(14)9-11-3-5-12(6-4-11)32(2,30)31/h3-6,27H,7-10H2,1-2H3,(H,21,28)(H,25,26).
What are the key properties of 2-[[4-hydroxy-7-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-7-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid has a molecular weight of 463.47 g/mol, XLogP of -0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-7-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 118978285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).