(2S)-2-amino-3-[3-(carboxymethyl)-2,6-dioxopyrimidin-1-yl]propanoic acid

C9H11N3O6 — CID 10988917

IUPAC(2S)-2-amino-3-[3-(carboxymethyl)-2,6-dioxopyrimidin-1-yl]propanoic acid
SMILESN[C@@H](Cn1c(=O)ccn(CC(=O)O)c1=O)C(=O)O
InChIInChI=1S/C9H11N3O6/c10-5(8(16)17)3-12-6(13)1-2-11(9(12)18)4-7(14)15/h1-2,5H,3-4,10H2,(H,14,15)(H,16,17)/t5-/m0/s1
InChIKeyLHILPKNXWWAWKH-YFKPBYRVSA-N
MW257.20 g/mol
LogP-2.49
Rot. Bonds5

About (2S)-2-amino-3-[3-(carboxymethyl)-2,6-dioxopyrimidin-1-yl]propanoic acid

(2S)-2-amino-3-[3-(carboxymethyl)-2,6-dioxopyrimidin-1-yl]propanoic acid (PubChem CID 10988917) has the molecular formula C9H11N3O6 and a molecular weight of 257.20 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-(carboxymethyl)-2,6-dioxopyrimidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-(carboxymethyl)-2,6-dioxopyrimidin-1-yl]propanoic acid
PubChem CID10988917
Molecular FormulaC9H11N3O6
Molecular Weight257.20 g/mol
Exact Mass257.06
IUPAC Name(2S)-2-amino-3-[3-(carboxymethyl)-2,6-dioxopyrimidin-1-yl]propanoic acid
SMILESN[C@@H](Cn1c(=O)ccn(CC(=O)O)c1=O)C(=O)O
InChIInChI=1S/C9H11N3O6/c10-5(8(16)17)3-12-6(13)1-2-11(9(12)18)4-7(14)15/h1-2,5H,3-4,10H2,(H,14,15)(H,16,17)/t5-/m0/s1
InChIKeyLHILPKNXWWAWKH-YFKPBYRVSA-N
XLogP-2.49
TPSA144.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 5-2.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
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
(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
(S)-2-Amino-3-(3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoic acid
CID 11095939
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
(S)-1-(2-amino-2-carboxyethyl)-3-(2-carboxyethyl)-5-iodopyrimidine-2,4-dione
CID 10363391

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-(carboxymethyl)-2,6-dioxopyrimidin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-(carboxymethyl)-2,6-dioxopyrimidin-1-yl]propanoic acid (CID 10988917) is (2S)-2-amino-3-[3-(carboxymethyl)-2,6-dioxopyrimidin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-(carboxymethyl)-2,6-dioxopyrimidin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-(carboxymethyl)-2,6-dioxopyrimidin-1-yl]propanoic acid is N[C@@H](Cn1c(=O)ccn(CC(=O)O)c1=O)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3-(carboxymethyl)-2,6-dioxopyrimidin-1-yl]propanoic acid?
The InChIKey is LHILPKNXWWAWKH-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H11N3O6/c10-5(8(16)17)3-12-6(13)1-2-11(9(12)18)4-7(14)15/h1-2,5H,3-4,10H2,(H,14,15)(H,16,17)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-(carboxymethyl)-2,6-dioxopyrimidin-1-yl]propanoic acid?
(2S)-2-amino-3-[3-(carboxymethyl)-2,6-dioxopyrimidin-1-yl]propanoic acid has a molecular weight of 257.20 g/mol, XLogP of -2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-(carboxymethyl)-2,6-dioxopyrimidin-1-yl]propanoic acid is sourced from PubChem (CID 10988917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).