(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid

C8H9N3O5 — CID 28773310

IUPAC(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C8H9N3O5/c1-3(7(14)15)10-5(12)4-2-9-8(16)11-6(4)13/h2-3H,1H3,(H,10,12)(H,14,15)(H2,9,11,13,16)/t3-/m0/s1
InChIKeyJZVGDOGCJAVCGF-VKHMYHEASA-N
MW227.18 g/mol
LogP-1.73
Rot. Bonds3

About (2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid

(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid (PubChem CID 28773310) has the molecular formula C8H9N3O5 and a molecular weight of 227.18 g/mol. Its IUPAC name is (2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
PubChem CID28773310
Molecular FormulaC8H9N3O5
Molecular Weight227.18 g/mol
Exact Mass227.05
IUPAC Name(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C8H9N3O5/c1-3(7(14)15)10-5(12)4-2-9-8(16)11-6(4)13/h2-3H,1H3,(H,10,12)(H,14,15)(H2,9,11,13,16)/t3-/m0/s1
InChIKeyJZVGDOGCJAVCGF-VKHMYHEASA-N
XLogP-1.73
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2,2-dimethylpropylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
CID 56774514
(6-Hydroxy-1,3-Dimethyl-2,4-Dioxo-1,2,3,4-Tetrahydropyrimidine-5-Carbonyl)glycine
CID 131700132
(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid
CID 56774539
n3-Carboxymethylthymine
CID 15747554
N-[1-Hydroxy-2-(4-hydroxy-5-methyl-2-oxopyrimidin-1(2H)-yl)propylidene]alanine
CID 196362
2-(5-Fluoro-2,4-dioxopyrimidin-1-yl)-2-(2-oxopropylamino)propanoic acid
CID 19968649
N-[(2S)-2-aminopropyl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine
CID 49866502
beta(1-Thyminyl)-l-alanyl-glycine
CID 129691787
Thymine-1-yl butyric acid
CID 129734193
(2S)-2-(2,2-dimethylpropanoylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
CID 56774502
(2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid
CID 56774517
(2S)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 57381976

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid (CID 28773310) is (2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid is C[C@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
The InChIKey is JZVGDOGCJAVCGF-VKHMYHEASA-N. The full InChI is InChI=1S/C8H9N3O5/c1-3(7(14)15)10-5(12)4-2-9-8(16)11-6(4)13/h2-3H,1H3,(H,10,12)(H,14,15)(H2,9,11,13,16)/t3-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid has a molecular weight of 227.18 g/mol, XLogP of -1.73, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 28773310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).