4-[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]butanoic acid

C11H15N3O6 — CID 11140656

IUPAC4-[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]butanoic acid
SMILESN[C@@H](Cn1ccc(=O)n(CCCC(=O)O)c1=O)C(=O)O
InChIInChI=1S/C11H15N3O6/c12-7(10(18)19)6-13-5-3-8(15)14(11(13)20)4-1-2-9(16)17/h3,5,7H,1-2,4,6,12H2,(H,16,17)(H,18,19)/t7-/m0/s1
InChIKeyRPCJNIHRZLMOSD-ZETCQYMHSA-N
MW285.26 g/mol
LogP-1.71
Rot. Bonds7

About 4-[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]butanoic acid

4-[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]butanoic acid (PubChem CID 11140656) has the molecular formula C11H15N3O6 and a molecular weight of 285.26 g/mol. Its IUPAC name is 4-[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]butanoic acid
PubChem CID11140656
Molecular FormulaC11H15N3O6
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name4-[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]butanoic acid
SMILESN[C@@H](Cn1ccc(=O)n(CCCC(=O)O)c1=O)C(=O)O
InChIInChI=1S/C11H15N3O6/c12-7(10(18)19)6-13-5-3-8(15)14(11(13)20)4-1-2-9(16)17/h3,5,7H,1-2,4,6,12H2,(H,16,17)(H,18,19)/t7-/m0/s1
InChIKeyRPCJNIHRZLMOSD-ZETCQYMHSA-N
XLogP-1.71
TPSA144.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 5-1.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]butanoic acid with MolForge

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Related Compounds

3-(Uracil-1-yl)-L-alanine
CID 440053
DL-Willardiine
CID 5123
2-amino-3-(2,4-dioxo-1H-pyrimidin-3-yl)propanoic acid
CID 4479246
(2S)-2-azaniumyl-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoate
CID 25200769
(S)-1-(2-amino-2-carboxyethyl)-3-methylpyrimidine-2,4-dione
CID 11095939
3-[3-(2-Carboxyethyl)-2,4-Dioxo-3,4-Dihydropyrimidin-1(2h)-Yl]-L-Alanine
CID 11076522
(S)-1-(2-amino-2-carboxyethyl)-3-(2-carboxyethyl)-5-iodopyrimidine-2,4-dione
CID 10363391
4-(2,4-Dioxo-3,4-dihydropyrimidin-1(2h)-yl)butanoic acid
CID 252390
(alphaS)-alpha-Amino-3,6-dihydro-2,6-dioxo-1(2H)-pyrimidinepropanoic acid
CID 167983
4-[3-[(2R)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]butanoic acid
CID 10957060
(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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]butanoic acid?
The IUPAC name of 4-[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]butanoic acid (CID 11140656) is 4-[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]butanoic acid is N[C@@H](Cn1ccc(=O)n(CCCC(=O)O)c1=O)C(=O)O.
What is the InChIKey of 4-[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]butanoic acid?
The InChIKey is RPCJNIHRZLMOSD-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15N3O6/c12-7(10(18)19)6-13-5-3-8(15)14(11(13)20)4-1-2-9(16)17/h3,5,7H,1-2,4,6,12H2,(H,16,17)(H,18,19)/t7-/m0/s1.
What are the key properties of 4-[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]butanoic acid?
4-[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]butanoic acid has a molecular weight of 285.26 g/mol, XLogP of -1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]butanoic acid is sourced from PubChem (CID 11140656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).