(2S)-2-amino-3-(3-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid

C8H11N3O4 — CID 11095939

IUPAC(2S)-2-amino-3-(3-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCn1c(=O)ccn(C[C@H](N)C(=O)O)c1=O
InChIInChI=1S/C8H11N3O4/c1-10-6(12)2-3-11(8(10)15)4-5(9)7(13)14/h2-3,5H,4,9H2,1H3,(H,13,14)/t5-/m0/s1
InChIKeyOUAOUEYGUCVGCW-YFKPBYRVSA-N
MW213.19 g/mol
LogP-2.04
Rot. Bonds3

About (2S)-2-amino-3-(3-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid

(2S)-2-amino-3-(3-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 11095939) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID11095939
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name(2S)-2-amino-3-(3-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCn1c(=O)ccn(C[C@H](N)C(=O)O)c1=O
InChIInChI=1S/C8H11N3O4/c1-10-6(12)2-3-11(8(10)15)4-5(9)7(13)14/h2-3,5H,4,9H2,1H3,(H,13,14)/t5-/m0/s1
InChIKeyOUAOUEYGUCVGCW-YFKPBYRVSA-N
XLogP-2.04
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-2.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(alphaS)-alpha-Amino-5-fluoro-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinepropanoic acid
CID 126569
3-(Uracil-1-yl)-L-alanine
CID 440053
Iodo-Willardiine
CID 447196
DL-Willardiine
CID 5123
5-Bromowillardiine
CID 167842
2-amino-3-(2,4-dioxo-1H-pyrimidin-3-yl)propanoic acid
CID 4479246
5-Chlorowillardiine
CID 44152410
2-amino-3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoic acid
CID 3496893
(2S)-2-azaniumyl-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoate
CID 25200769
[(1S)-1-carboxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl]azanium
CID 78224694
3-[3-(2-Carboxyethyl)-2,4-Dioxo-3,4-Dihydropyrimidin-1(2h)-Yl]-L-Alanine
CID 11076522
2-Azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate
CID 25200739

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid (CID 11095939) is (2S)-2-amino-3-(3-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid is Cn1c(=O)ccn(C[C@H](N)C(=O)O)c1=O.
What is the InChIKey of (2S)-2-amino-3-(3-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is OUAOUEYGUCVGCW-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-10-6(12)2-3-11(8(10)15)4-5(9)7(13)14/h2-3,5H,4,9H2,1H3,(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
(2S)-2-amino-3-(3-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 213.19 g/mol, XLogP of -2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 11095939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).