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

C10H13N3O6 — CID 11076522

IUPAC(2S)-2-amino-3-[3-(2-carboxyethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid
SMILESN[C@@H](Cn1ccc(=O)n(CCC(=O)O)c1=O)C(=O)O
InChIInChI=1S/C10H13N3O6/c11-6(9(17)18)5-12-3-1-7(14)13(10(12)19)4-2-8(15)16/h1,3,6H,2,4-5,11H2,(H,15,16)(H,17,18)/t6-/m0/s1
InChIKeyCNWDQZBURPNJRN-LURJTMIESA-N
MW271.23 g/mol
LogP-2.10
Rot. Bonds6

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

(2S)-2-amino-3-[3-(2-carboxyethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid (PubChem CID 11076522) has the molecular formula C10H13N3O6 and a molecular weight of 271.23 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-(2-carboxyethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-(2-carboxyethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid
PubChem CID11076522
Molecular FormulaC10H13N3O6
Molecular Weight271.23 g/mol
Exact Mass271.08
IUPAC Name(2S)-2-amino-3-[3-(2-carboxyethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid
SMILESN[C@@H](Cn1ccc(=O)n(CCC(=O)O)c1=O)C(=O)O
InChIInChI=1S/C10H13N3O6/c11-6(9(17)18)5-12-3-1-7(14)13(10(12)19)4-2-8(15)16/h1,3,6H,2,4-5,11H2,(H,15,16)(H,17,18)/t6-/m0/s1
InChIKeyCNWDQZBURPNJRN-LURJTMIESA-N
XLogP-2.10
TPSA144.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 5-2.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-(2-carboxyethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-(2-carboxyethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid (CID 11076522) is (2S)-2-amino-3-[3-(2-carboxyethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-(2-carboxyethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-(2-carboxyethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid is N[C@@H](Cn1ccc(=O)n(CCC(=O)O)c1=O)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3-(2-carboxyethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid?
The InChIKey is CNWDQZBURPNJRN-LURJTMIESA-N. The full InChI is InChI=1S/C10H13N3O6/c11-6(9(17)18)5-12-3-1-7(14)13(10(12)19)4-2-8(15)16/h1,3,6H,2,4-5,11H2,(H,15,16)(H,17,18)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-(2-carboxyethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid?
(2S)-2-amino-3-[3-(2-carboxyethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid has a molecular weight of 271.23 g/mol, XLogP of -2.10, 6 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-(2-carboxyethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid is sourced from PubChem (CID 11076522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).