sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoic acid

C8H9N3NaO5+ — CID 126478533

IUPACsodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc(=O)[nH]c(=O)[nH]1.[Na+]
InChIInChI=1S/C8H9N3O5.Na/c12-5-3-4(10-8(16)11-5)7(15)9-2-1-6(13)14;/h3H,1-2H2,(H,9,15)(H,13,14)(H2,10,11,12,16);/q;+1
InChIKeyCHJFNPOWNOUOLY-UHFFFAOYSA-N
MW250.17 g/mol
LogP-4.73
Rot. Bonds4

About sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoic acid

sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoic acid (PubChem CID 126478533) has the molecular formula C8H9N3NaO5+ and a molecular weight of 250.17 g/mol. Its IUPAC name is sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Namesodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoic acid
PubChem CID126478533
Molecular FormulaC8H9N3NaO5+
Molecular Weight250.17 g/mol
Exact Mass250.04
IUPAC Namesodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc(=O)[nH]c(=O)[nH]1.[Na+]
InChIInChI=1S/C8H9N3O5.Na/c12-5-3-4(10-8(16)11-5)7(15)9-2-1-6(13)14;/h3H,1-2H2,(H,9,15)(H,13,14)(H2,10,11,12,16);/q;+1
InChIKeyCHJFNPOWNOUOLY-UHFFFAOYSA-N
XLogP-4.73
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 5-4.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(2,4-dioxo-1H-pyrimidin-3-yl)propanoic acid
CID 4479246
3-[(2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)formamido]propanoic acid
CID 1272738
N-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]glycine
CID 1202229
3-[3-(2-Carboxyethyl)-2,4-Dioxo-3,4-Dihydropyrimidin-1(2h)-Yl]-L-Alanine
CID 11076522
(alphaS)-alpha-Amino-3,6-dihydro-2,6-dioxo-1(2H)-pyrimidinepropanoic acid
CID 167983
methyl N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alaninate
CID 60637217
(S)-3-(2-amino-2-carboxyethyl)-1-carboxymethylpyrimidine-2,4-dione
CID 10988917
(2R)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid
CID 11010618
(R)-1-(2-amino-2-carboxyethyl)-3-(2-carboxyethyl)pyrimidine-2,4-dione
CID 11021987
(2S)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid
CID 11054302
Orotyl-glycyl-glycine
CID 12921164
(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid
CID 56774539

Frequently Asked Questions

What is the IUPAC name of sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoic acid?
The IUPAC name of sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoic acid (CID 126478533) is sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoic acid.
What is the SMILES notation for sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoic acid?
The canonical SMILES for sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoic acid is O=C(O)CCNC(=O)c1cc(=O)[nH]c(=O)[nH]1.[Na+].
What is the InChIKey of sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoic acid?
The InChIKey is CHJFNPOWNOUOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O5.Na/c12-5-3-4(10-8(16)11-5)7(15)9-2-1-6(13)14;/h3H,1-2H2,(H,9,15)(H,13,14)(H2,10,11,12,16);/q;+1.
What are the key properties of sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoic acid?
sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoic acid has a molecular weight of 250.17 g/mol, XLogP of -4.73, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoic acid is sourced from PubChem (CID 126478533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).