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

C11H15N3O4 — CID 56774533

IUPAC(2S)-2-(cyclobutylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESO=C(O)[C@H](Cn1ccc(=O)[nH]c1=O)NC1CCC1
InChIInChI=1S/C11H15N3O4/c15-9-4-5-14(11(18)13-9)6-8(10(16)17)12-7-2-1-3-7/h4-5,7-8,12H,1-3,6H2,(H,16,17)(H,13,15,18)/t8-/m0/s1
InChIKeyWCQULAZUNMIQPJ-QMMMGPOBSA-N
MW253.26 g/mol
LogP-0.87
Rot. Bonds5

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

(2S)-2-(cyclobutylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 56774533) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is (2S)-2-(cyclobutylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclobutylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID56774533
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name(2S)-2-(cyclobutylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESO=C(O)[C@H](Cn1ccc(=O)[nH]c1=O)NC1CCC1
InChIInChI=1S/C11H15N3O4/c15-9-4-5-14(11(18)13-9)6-8(10(16)17)12-7-2-1-3-7/h4-5,7-8,12H,1-3,6H2,(H,16,17)(H,13,15,18)/t8-/m0/s1
InChIKeyWCQULAZUNMIQPJ-QMMMGPOBSA-N
XLogP-0.87
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclobutylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(cyclobutylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid (CID 56774533) is (2S)-2-(cyclobutylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(cyclobutylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(cyclobutylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid is O=C(O)[C@H](Cn1ccc(=O)[nH]c1=O)NC1CCC1.
What is the InChIKey of (2S)-2-(cyclobutylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is WCQULAZUNMIQPJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N3O4/c15-9-4-5-14(11(18)13-9)6-8(10(16)17)12-7-2-1-3-7/h4-5,7-8,12H,1-3,6H2,(H,16,17)(H,13,15,18)/t8-/m0/s1.
What are the key properties of (2S)-2-(cyclobutylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
(2S)-2-(cyclobutylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 253.26 g/mol, XLogP of -0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclobutylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 56774533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).