(2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid

C13H23NO4 — CID 79010668

IUPAC(2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)CCC1CCCCO1)C(=O)O
InChIInChI=1S/C13H23NO4/c1-9(2)12(13(16)17)14-11(15)7-6-10-5-3-4-8-18-10/h9-10,12H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t10?,12-/m1/s1
InChIKeyHEHAVLMLDUNSPK-TVKKRMFBSA-N
MW257.33 g/mol
LogP1.56
Rot. Bonds6

About (2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid

(2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid (PubChem CID 79010668) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid
PubChem CID79010668
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)CCC1CCCCO1)C(=O)O
InChIInChI=1S/C13H23NO4/c1-9(2)12(13(16)17)14-11(15)7-6-10-5-3-4-8-18-10/h9-10,12H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t10?,12-/m1/s1
InChIKeyHEHAVLMLDUNSPK-TVKKRMFBSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(oxan-2-yl)propanamide
CID 77038460
N-(1-chloro-3-methylbutan-2-yl)-3-(oxan-2-yl)propanamide
CID 114305527
N-(1-chloropropan-2-yl)-3-(oxan-2-yl)propanamide
CID 114299597
methyl 2-[3-(oxan-2-yl)propanoylamino]propanoate
CID 63953576
(2S)-4-hydroxy-2-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 107821935
(2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid
CID 119360684
N-(1-bromo-4-methylpentan-3-yl)-3-(oxolan-2-yl)propanamide
CID 106355140
2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 115729568
(2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 119360526
(2R)-5-methoxy-2-[3-(oxan-2-yl)propanoylamino]-5-oxopentanoic acid
CID 107820646
3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid
CID 65159095
N-(1-chloro-4-methylpentan-2-yl)-3-(oxan-2-yl)propanamide
CID 113272518

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid (CID 79010668) is (2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid is CC(C)[C@@H](NC(=O)CCC1CCCCO1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid?
The InChIKey is HEHAVLMLDUNSPK-TVKKRMFBSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9(2)12(13(16)17)14-11(15)7-6-10-5-3-4-8-18-10/h9-10,12H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t10?,12-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid?
(2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 79010668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).