(2S)-2-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid

C9H13N3O4 — CID 3246492

IUPAC(2S)-2-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
SMILESCc1cn(CC[C@H](N)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C9H13N3O4/c1-5-4-12(9(16)11-7(5)13)3-2-6(10)8(14)15/h4,6H,2-3,10H2,1H3,(H,14,15)(H,11,13,16)/t6-/m0/s1
InChIKeyVHFGLMOVRSTCJM-LURJTMIESA-N
MW227.22 g/mol
LogP-1.35
Rot. Bonds4

About (2S)-2-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid

(2S)-2-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid (PubChem CID 3246492) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is (2S)-2-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
PubChem CID3246492
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name(2S)-2-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
SMILESCc1cn(CC[C@H](N)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C9H13N3O4/c1-5-4-12(9(16)11-7(5)13)3-2-6(10)8(14)15/h4,6H,2-3,10H2,1H3,(H,14,15)(H,11,13,16)/t6-/m0/s1
InChIKeyVHFGLMOVRSTCJM-LURJTMIESA-N
XLogP-1.35
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid (CID 3246492) is (2S)-2-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid is Cc1cn(CC[C@H](N)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-2-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?
The InChIKey is VHFGLMOVRSTCJM-LURJTMIESA-N. The full InChI is InChI=1S/C9H13N3O4/c1-5-4-12(9(16)11-7(5)13)3-2-6(10)8(14)15/h4,6H,2-3,10H2,1H3,(H,14,15)(H,11,13,16)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?
(2S)-2-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid has a molecular weight of 227.22 g/mol, XLogP of -1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid is sourced from PubChem (CID 3246492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).