(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylpentanoic acid

C11H15N3O5 — CID 61173778

IUPAC(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-3-5(2)8(10(17)18)14-9(16)6-4-7(15)13-11(19)12-6/h4-5,8H,3H2,1-2H3,(H,14,16)(H,17,18)(H2,12,13,15,19)/t5?,8-/m0/s1
InChIKeyWLPGJPLUYUOGFM-DWHDZERNSA-N
MW269.26 g/mol
LogP-0.71
Rot. Bonds5

About (2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylpentanoic acid

(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 61173778) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is (2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylpentanoic acid
PubChem CID61173778
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-3-5(2)8(10(17)18)14-9(16)6-4-7(15)13-11(19)12-6/h4-5,8H,3H2,1-2H3,(H,14,16)(H,17,18)(H2,12,13,15,19)/t5?,8-/m0/s1
InChIKeyWLPGJPLUYUOGFM-DWHDZERNSA-N
XLogP-0.71
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylpentanoic acid (CID 61173778) is (2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is WLPGJPLUYUOGFM-DWHDZERNSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-3-5(2)8(10(17)18)14-9(16)6-4-7(15)13-11(19)12-6/h4-5,8H,3H2,1-2H3,(H,14,16)(H,17,18)(H2,12,13,15,19)/t5?,8-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylpentanoic acid?
(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 269.26 g/mol, XLogP of -0.71, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 61173778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).