(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoic acid

C9H16N2O3 — CID 10910533

IUPAC(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1CCCNC1=O
InChIInChI=1S/C9H16N2O3/c1-6(2)7(8(12)13)11-5-3-4-10-9(11)14/h6-7H,3-5H2,1-2H3,(H,10,14)(H,12,13)/t7-/m0/s1
InChIKeyAFGBRTKUTJQHIP-ZETCQYMHSA-N
MW200.24 g/mol
LogP0.51
Rot. Bonds3

About (2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoic acid

(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoic acid (PubChem CID 10910533) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is (2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoic acid
PubChem CID10910533
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1CCCNC1=O
InChIInChI=1S/C9H16N2O3/c1-6(2)7(8(12)13)11-5-3-4-10-9(11)14/h6-7H,3-5H2,1-2H3,(H,10,14)(H,12,13)/t7-/m0/s1
InChIKeyAFGBRTKUTJQHIP-ZETCQYMHSA-N
XLogP0.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(carbamoylamino)-3-methylbutanoic acid
CID 448879
2-(Carbamoylamino)-3-methylbutanoic acid
CID 5151292
(S)-3-Methyl-2-[(4-methyl-piperidine-1-carbonyl)-amino]-pentanoic acid
CID 16682089
(2S)-2-(carbamoylamino)-3-methylbutanoic acid
CID 854021
(S)-3-Methyl-2-(3-pentyl-ureido)-butyric acid
CID 2026390
N-Isopropylaminocarbonyl-L-valin
CID 2009025
N-(tert-Butylcarbamoyl)-L-valine
CID 28508763
N-((Methylamino)carbonyl)-L-valine
CID 30077188
(2S)-2-(deuteriocarbamoylamino)-3-methylbutanoic acid
CID 129714324
N-[(4-methylpiperidin-1-yl)carbonyl]isoleucine
CID 4407689
N-[(4-methylpiperidin-1-yl)carbonyl]-D-leucine
CID 7692578
N-[(3,5-dimethylpiperidin-1-yl)carbonyl]-L-leucine
CID 17579063

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoic acid (CID 10910533) is (2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoic acid is CC(C)[C@@H](C(=O)O)N1CCCNC1=O.
What is the InChIKey of (2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoic acid?
The InChIKey is AFGBRTKUTJQHIP-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-6(2)7(8(12)13)11-5-3-4-10-9(11)14/h6-7H,3-5H2,1-2H3,(H,10,14)(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoic acid?
(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoic acid has a molecular weight of 200.24 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoic acid is sourced from PubChem (CID 10910533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).