(2S)-2-amino-3-(6,6-dimethyl-2,4-dioxo-5,7-dihydrocyclopenta[d]pyrimidin-1-yl)propanoic acid

C12H17N3O4 — CID 24850231

IUPAC(2S)-2-amino-3-(6,6-dimethyl-2,4-dioxo-5,7-dihydrocyclopenta[d]pyrimidin-1-yl)propanoic acid
SMILESCC1(C)Cc2c(n(C[C@H](N)C(=O)O)c(=O)[nH]c2=O)C1
InChIInChI=1S/C12H17N3O4/c1-12(2)3-6-8(4-12)15(5-7(13)10(17)18)11(19)14-9(6)16/h7H,3-5,13H2,1-2H3,(H,17,18)(H,14,16,19)/t7-/m0/s1
InChIKeyUCJXLBUMFLKZEX-ZETCQYMHSA-N
MW267.28 g/mol
LogP-0.93
Rot. Bonds3

About (2S)-2-amino-3-(6,6-dimethyl-2,4-dioxo-5,7-dihydrocyclopenta[d]pyrimidin-1-yl)propanoic acid

(2S)-2-amino-3-(6,6-dimethyl-2,4-dioxo-5,7-dihydrocyclopenta[d]pyrimidin-1-yl)propanoic acid (PubChem CID 24850231) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S)-2-amino-3-(6,6-dimethyl-2,4-dioxo-5,7-dihydrocyclopenta[d]pyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(6,6-dimethyl-2,4-dioxo-5,7-dihydrocyclopenta[d]pyrimidin-1-yl)propanoic acid
PubChem CID24850231
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(2S)-2-amino-3-(6,6-dimethyl-2,4-dioxo-5,7-dihydrocyclopenta[d]pyrimidin-1-yl)propanoic acid
SMILESCC1(C)Cc2c(n(C[C@H](N)C(=O)O)c(=O)[nH]c2=O)C1
InChIInChI=1S/C12H17N3O4/c1-12(2)3-6-8(4-12)15(5-7(13)10(17)18)11(19)14-9(6)16/h7H,3-5,13H2,1-2H3,(H,17,18)(H,14,16,19)/t7-/m0/s1
InChIKeyUCJXLBUMFLKZEX-ZETCQYMHSA-N
XLogP-0.93
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(6,6-dimethyl-2,4-dioxo-5,7-dihydrocyclopenta[d]pyrimidin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(6,6-dimethyl-2,4-dioxo-5,7-dihydrocyclopenta[d]pyrimidin-1-yl)propanoic acid (CID 24850231) is (2S)-2-amino-3-(6,6-dimethyl-2,4-dioxo-5,7-dihydrocyclopenta[d]pyrimidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(6,6-dimethyl-2,4-dioxo-5,7-dihydrocyclopenta[d]pyrimidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(6,6-dimethyl-2,4-dioxo-5,7-dihydrocyclopenta[d]pyrimidin-1-yl)propanoic acid is CC1(C)Cc2c(n(C[C@H](N)C(=O)O)c(=O)[nH]c2=O)C1.
What is the InChIKey of (2S)-2-amino-3-(6,6-dimethyl-2,4-dioxo-5,7-dihydrocyclopenta[d]pyrimidin-1-yl)propanoic acid?
The InChIKey is UCJXLBUMFLKZEX-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(2)3-6-8(4-12)15(5-7(13)10(17)18)11(19)14-9(6)16/h7H,3-5,13H2,1-2H3,(H,17,18)(H,14,16,19)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-(6,6-dimethyl-2,4-dioxo-5,7-dihydrocyclopenta[d]pyrimidin-1-yl)propanoic acid?
(2S)-2-amino-3-(6,6-dimethyl-2,4-dioxo-5,7-dihydrocyclopenta[d]pyrimidin-1-yl)propanoic acid has a molecular weight of 267.28 g/mol, XLogP of -0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(6,6-dimethyl-2,4-dioxo-5,7-dihydrocyclopenta[d]pyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 24850231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).