(2S)-2-(cyclobutanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid

C14H19N3O5 — CID 56774481

IUPAC(2S)-2-(cyclobutanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCCc1cn(C[C@H](NC(=O)C2CCC2)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C14H19N3O5/c1-2-8-6-17(14(22)16-11(8)18)7-10(13(20)21)15-12(19)9-4-3-5-9/h6,9-10H,2-5,7H2,1H3,(H,15,19)(H,20,21)(H,16,18,22)/t10-/m0/s1
InChIKeyMBQKKOZXJSOKNT-JTQLQIEISA-N
MW309.32 g/mol
LogP-0.53
Rot. Bonds6

About (2S)-2-(cyclobutanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid

(2S)-2-(cyclobutanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 56774481) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2S)-2-(cyclobutanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclobutanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID56774481
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name(2S)-2-(cyclobutanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCCc1cn(C[C@H](NC(=O)C2CCC2)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C14H19N3O5/c1-2-8-6-17(14(22)16-11(8)18)7-10(13(20)21)15-12(19)9-4-3-5-9/h6,9-10H,2-5,7H2,1H3,(H,15,19)(H,20,21)(H,16,18,22)/t10-/m0/s1
InChIKeyMBQKKOZXJSOKNT-JTQLQIEISA-N
XLogP-0.53
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclobutanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(cyclobutanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid (CID 56774481) is (2S)-2-(cyclobutanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(cyclobutanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(cyclobutanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid is CCc1cn(C[C@H](NC(=O)C2CCC2)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-2-(cyclobutanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is MBQKKOZXJSOKNT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19N3O5/c1-2-8-6-17(14(22)16-11(8)18)7-10(13(20)21)15-12(19)9-4-3-5-9/h6,9-10H,2-5,7H2,1H3,(H,15,19)(H,20,21)(H,16,18,22)/t10-/m0/s1.
What are the key properties of (2S)-2-(cyclobutanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
(2S)-2-(cyclobutanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 309.32 g/mol, XLogP of -0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclobutanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 56774481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).