(2S)-2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpentanoic acid

C16H20N4O5 — CID 119361119

IUPAC(2S)-2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C)C(=O)O
InChIInChI=1S/C16H20N4O5/c1-8(2)5-11(15(23)24)18-13(21)9-6-10-12(17-7-9)19(3)16(25)20(4)14(10)22/h6-8,11H,5H2,1-4H3,(H,18,21)(H,23,24)/t11-/m0/s1
InChIKeyXWLMQEFPBAFPNE-NSHDSACASA-N
MW348.36 g/mol
LogP-0.14
Rot. Bonds5

About (2S)-2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpentanoic acid

(2S)-2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 119361119) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is (2S)-2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpentanoic acid
PubChem CID119361119
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Name(2S)-2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C)C(=O)O
InChIInChI=1S/C16H20N4O5/c1-8(2)5-11(15(23)24)18-13(21)9-6-10-12(17-7-9)19(3)16(25)20(4)14(10)22/h6-8,11H,5H2,1-4H3,(H,18,21)(H,23,24)/t11-/m0/s1
InChIKeyXWLMQEFPBAFPNE-NSHDSACASA-N
XLogP-0.14
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2R)-2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid
CID 119369825
N-[(2S)-2-hydroxy-4-methylpentyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 97014371
(2S)-2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]-4-methylpentanoic acid
CID 119360944
1,3-dimethyl-2,4-dioxo-N-[1-oxo-1-(propylamino)propan-2-yl]pyrido[2,3-d]pyrimidine-6-carboxamide
CID 46552128
4-methyl-2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]pentanoic acid
CID 43353324
propan-2-yl 3-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-3-phenylpropanoate
CID 46552521
N-[cyclopropyl(phenyl)methyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 42939132
N-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 46517831
(2R)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-methylpentanoic acid
CID 78975722
1,3-dimethyl-N-[4-(4-methylpiperazin-1-yl)butyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 78867565
(2R)-2-[(3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]-4-methylpentanoic acid
CID 119364384
N-[4-(dimethylamino)phenyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 78840610

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpentanoic acid (CID 119361119) is (2S)-2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C)C(=O)O.
What is the InChIKey of (2S)-2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is XWLMQEFPBAFPNE-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N4O5/c1-8(2)5-11(15(23)24)18-13(21)9-6-10-12(17-7-9)19(3)16(25)20(4)14(10)22/h6-8,11H,5H2,1-4H3,(H,18,21)(H,23,24)/t11-/m0/s1.
What are the key properties of (2S)-2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 348.36 g/mol, XLogP of -0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119361119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).