(2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid

C12H17N3O5 — CID 61154995

IUPAC(2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-6(2)3-8(11(18)19)14-9(16)4-7-5-10(17)15-12(20)13-7/h5-6,8H,3-4H2,1-2H3,(H,14,16)(H,18,19)(H2,13,15,17,20)/t8-/m0/s1
InChIKeyVUYVDOWCWDZINU-QMMMGPOBSA-N
MW283.28 g/mol
LogP-0.78
Rot. Bonds6

About (2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 61154995) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid
PubChem CID61154995
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name(2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-6(2)3-8(11(18)19)14-9(16)4-7-5-10(17)15-12(20)13-7/h5-6,8H,3-4H2,1-2H3,(H,14,16)(H,18,19)(H2,13,15,17,20)/t8-/m0/s1
InChIKeyVUYVDOWCWDZINU-QMMMGPOBSA-N
XLogP-0.78
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid (CID 61154995) is (2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is VUYVDOWCWDZINU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-6(2)3-8(11(18)19)14-9(16)4-7-5-10(17)15-12(20)13-7/h5-6,8H,3-4H2,1-2H3,(H,14,16)(H,18,19)(H2,13,15,17,20)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 61154995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).