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

C10H15N3O4 — CID 56774539

IUPAC(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C10H15N3O4/c1-6(2)11-7(9(15)16)5-13-4-3-8(14)12-10(13)17/h3-4,6-7,11H,5H2,1-2H3,(H,15,16)(H,12,14,17)/t7-/m0/s1
InChIKeyBANZKGRZYHOILN-ZETCQYMHSA-N
MW241.25 g/mol
LogP-1.01
Rot. Bonds5

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

(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid (PubChem CID 56774539) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid
PubChem CID56774539
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C10H15N3O4/c1-6(2)11-7(9(15)16)5-13-4-3-8(14)12-10(13)17/h3-4,6-7,11H,5H2,1-2H3,(H,15,16)(H,12,14,17)/t7-/m0/s1
InChIKeyBANZKGRZYHOILN-ZETCQYMHSA-N
XLogP-1.01
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid (CID 56774539) is (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid is CC(C)N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid?
The InChIKey is BANZKGRZYHOILN-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-6(2)11-7(9(15)16)5-13-4-3-8(14)12-10(13)17/h3-4,6-7,11H,5H2,1-2H3,(H,15,16)(H,12,14,17)/t7-/m0/s1.
What are the key properties of (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid?
(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid has a molecular weight of 241.25 g/mol, XLogP of -1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 56774539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).