4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid

C12H22N2O4 — CID 113310182

IUPAC4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)C(N)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H22N2O4/c1-8(2)9(13)10(15)14-7-12(11(16)17)3-5-18-6-4-12/h8-9H,3-7,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyHHCNWLHQOMMBGJ-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.03
Rot. Bonds5

About 4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid

4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 113310182) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID113310182
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)C(N)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H22N2O4/c1-8(2)9(13)10(15)14-7-12(11(16)17)3-5-18-6-4-12/h8-9H,3-7,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyHHCNWLHQOMMBGJ-UHFFFAOYSA-N
XLogP-0.03
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115450630
1-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436415
4-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]oxane-4-carboxylic acid
CID 104903845
1-[[(2-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442601
3-[(2-methylpropanoylamino)methyl]oxolane-3-carboxylic acid
CID 165463327
4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
CID 120542809
4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid
CID 84670127
4-[(5-methylhexan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440547
4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440356
1-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450693
(2S)-2-amino-3-methyl-N-[2-[(4-methyloxan-4-yl)methylamino]-2-oxoethyl]butanamide
CID 103885066
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid (CID 113310182) is 4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid is CC(C)C(N)C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is HHCNWLHQOMMBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8(2)9(13)10(15)14-7-12(11(16)17)3-5-18-6-4-12/h8-9H,3-7,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of -0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 113310182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).