(2S)-2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-4-methylpentanoic acid

C13H18N4O4 — CID 120964582

IUPAC(2S)-2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)C(=O)O
InChIInChI=1S/C13H18N4O4/c1-7(2)5-9(12(19)20)15-10-8(6-14)11(18)17(4)13(21)16(10)3/h7,9,15H,5H2,1-4H3,(H,19,20)/t9-/m0/s1
InChIKeyRKODYYJDIWGHPT-VIFPVBQESA-N
MW294.31 g/mol
LogP-0.13
Rot. Bonds5

About (2S)-2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-4-methylpentanoic acid

(2S)-2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-4-methylpentanoic acid (PubChem CID 120964582) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S)-2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-4-methylpentanoic acid
PubChem CID120964582
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name(2S)-2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)C(=O)O
InChIInChI=1S/C13H18N4O4/c1-7(2)5-9(12(19)20)15-10-8(6-14)11(18)17(4)13(21)16(10)3/h7,9,15H,5H2,1-4H3,(H,19,20)/t9-/m0/s1
InChIKeyRKODYYJDIWGHPT-VIFPVBQESA-N
XLogP-0.13
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-4-methylpentanoic acid (CID 120964582) is (2S)-2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-4-methylpentanoic acid is CC(C)C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)C(=O)O.
What is the InChIKey of (2S)-2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-4-methylpentanoic acid?
The InChIKey is RKODYYJDIWGHPT-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N4O4/c1-7(2)5-9(12(19)20)15-10-8(6-14)11(18)17(4)13(21)16(10)3/h7,9,15H,5H2,1-4H3,(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-4-methylpentanoic acid?
(2S)-2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-4-methylpentanoic acid has a molecular weight of 294.31 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 120964582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).