(3S)-3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid

C13H19N3O5 — CID 65494507

IUPAC(3S)-3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)c1cc(=O)[nH]c(=O)[nH]1)CC(=O)O
InChIInChI=1S/C13H19N3O5/c1-7(2)3-8(4-11(18)19)6-14-12(20)9-5-10(17)16-13(21)15-9/h5,7-8H,3-4,6H2,1-2H3,(H,14,20)(H,18,19)(H2,15,16,17,21)/t8-/m0/s1
InChIKeyITCCSZIBKUMRFL-QMMMGPOBSA-N
MW297.31 g/mol
LogP-0.07
Rot. Bonds7

About (3S)-3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid

(3S)-3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid (PubChem CID 65494507) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is (3S)-3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid
PubChem CID65494507
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name(3S)-3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)c1cc(=O)[nH]c(=O)[nH]1)CC(=O)O
InChIInChI=1S/C13H19N3O5/c1-7(2)3-8(4-11(18)19)6-14-12(20)9-5-10(17)16-13(21)15-9/h5,7-8H,3-4,6H2,1-2H3,(H,14,20)(H,18,19)(H2,15,16,17,21)/t8-/m0/s1
InChIKeyITCCSZIBKUMRFL-QMMMGPOBSA-N
XLogP-0.07
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid (CID 65494507) is (3S)-3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid is CC(C)C[C@H](CNC(=O)c1cc(=O)[nH]c(=O)[nH]1)CC(=O)O.
What is the InChIKey of (3S)-3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid?
The InChIKey is ITCCSZIBKUMRFL-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-7(2)3-8(4-11(18)19)6-14-12(20)9-5-10(17)16-13(21)15-9/h5,7-8H,3-4,6H2,1-2H3,(H,14,20)(H,18,19)(H2,15,16,17,21)/t8-/m0/s1.
What are the key properties of (3S)-3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid?
(3S)-3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.07, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 65494507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).