(2S)-2-(2,2-dimethylpropanoylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid

C12H17N3O5 — CID 56774528

IUPAC(2S)-2-(2,2-dimethylpropanoylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCC(C)(C)C(=O)N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-12(2,3)10(19)13-7(9(17)18)6-15-5-4-8(16)14-11(15)20/h4-5,7H,6H2,1-3H3,(H,13,19)(H,17,18)(H,14,16,20)/t7-/m0/s1
InChIKeyMSPORZMBVOUHTL-ZETCQYMHSA-N
MW283.28 g/mol
LogP-0.85
Rot. Bonds4

About (2S)-2-(2,2-dimethylpropanoylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid

(2S)-2-(2,2-dimethylpropanoylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 56774528) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylpropanoylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethylpropanoylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID56774528
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name(2S)-2-(2,2-dimethylpropanoylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCC(C)(C)C(=O)N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-12(2,3)10(19)13-7(9(17)18)6-15-5-4-8(16)14-11(15)20/h4-5,7H,6H2,1-3H3,(H,13,19)(H,17,18)(H,14,16,20)/t7-/m0/s1
InChIKeyMSPORZMBVOUHTL-ZETCQYMHSA-N
XLogP-0.85
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dimethylpropanoylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(2,2-dimethylpropanoylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid (CID 56774528) is (2S)-2-(2,2-dimethylpropanoylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(2,2-dimethylpropanoylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(2,2-dimethylpropanoylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid is CC(C)(C)C(=O)N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-2-(2,2-dimethylpropanoylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is MSPORZMBVOUHTL-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-12(2,3)10(19)13-7(9(17)18)6-15-5-4-8(16)14-11(15)20/h4-5,7H,6H2,1-3H3,(H,13,19)(H,17,18)(H,14,16,20)/t7-/m0/s1.
What are the key properties of (2S)-2-(2,2-dimethylpropanoylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
(2S)-2-(2,2-dimethylpropanoylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethylpropanoylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 56774528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).