(2S)-2-[(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid

C13H14N4O5 — CID 119360120

IUPAC(2S)-2-[(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cnc2[nH]c(=O)[nH]c(=O)c2c1)C(=O)O
InChIInChI=1S/C13H14N4O5/c1-5(2)8(12(20)21)15-10(18)6-3-7-9(14-4-6)16-13(22)17-11(7)19/h3-5,8H,1-2H3,(H,15,18)(H,20,21)(H2,14,16,17,19,22)/t8-/m0/s1
InChIKeyPFHNDEMAGRJPAV-QMMMGPOBSA-N
MW306.28 g/mol
LogP-0.55
Rot. Bonds4

About (2S)-2-[(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 119360120) has the molecular formula C13H14N4O5 and a molecular weight of 306.28 g/mol. Its IUPAC name is (2S)-2-[(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid
PubChem CID119360120
Molecular FormulaC13H14N4O5
Molecular Weight306.28 g/mol
Exact Mass306.10
IUPAC Name(2S)-2-[(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cnc2[nH]c(=O)[nH]c(=O)c2c1)C(=O)O
InChIInChI=1S/C13H14N4O5/c1-5(2)8(12(20)21)15-10(18)6-3-7-9(14-4-6)16-13(22)17-11(7)19/h3-5,8H,1-2H3,(H,15,18)(H,20,21)(H2,14,16,17,19,22)/t8-/m0/s1
InChIKeyPFHNDEMAGRJPAV-QMMMGPOBSA-N
XLogP-0.55
TPSA145.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid with MolForge

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Related Compounds

N-[1-(3-benzamidophenyl)ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 55837618
N-[1-(4-fluoronaphthalen-1-yl)ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 167830300
N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 100622915
2-[(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)-propan-2-ylamino]acetic acid
CID 120580731
2,4-dioxo-N-[4-(1-phenylethylamino)phenyl]-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 48500610
2-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 43091866
4-[(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid
CID 119352749
(2R)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]butanoic acid
CID 30066832
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 28979295
(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 103804178
N-(1H-imidazol-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 154850799
2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-methylbutanoic acid
CID 43109582

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid (CID 119360120) is (2S)-2-[(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1cnc2[nH]c(=O)[nH]c(=O)c2c1)C(=O)O.
What is the InChIKey of (2S)-2-[(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is PFHNDEMAGRJPAV-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14N4O5/c1-5(2)8(12(20)21)15-10(18)6-3-7-9(14-4-6)16-13(22)17-11(7)19/h3-5,8H,1-2H3,(H,15,18)(H,20,21)(H2,14,16,17,19,22)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 306.28 g/mol, XLogP of -0.55, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 119360120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).