4-[(3-amino-2-methoxypropanoyl)amino]-3-hydroxy-3-methylbutanoic acid

C9H18N2O5 — CID 106113077

IUPAC4-[(3-amino-2-methoxypropanoyl)amino]-3-hydroxy-3-methylbutanoic acid
SMILESCOC(CN)C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C9H18N2O5/c1-9(15,3-7(12)13)5-11-8(14)6(4-10)16-2/h6,15H,3-5,10H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyDNFTUEKQINPLLZ-UHFFFAOYSA-N
MW234.25 g/mol
LogP-1.70
Rot. Bonds7

About 4-[(3-amino-2-methoxypropanoyl)amino]-3-hydroxy-3-methylbutanoic acid

4-[(3-amino-2-methoxypropanoyl)amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 106113077) has the molecular formula C9H18N2O5 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-[(3-amino-2-methoxypropanoyl)amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(3-amino-2-methoxypropanoyl)amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID106113077
Molecular FormulaC9H18N2O5
Molecular Weight234.25 g/mol
Exact Mass234.12
IUPAC Name4-[(3-amino-2-methoxypropanoyl)amino]-3-hydroxy-3-methylbutanoic acid
SMILESCOC(CN)C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C9H18N2O5/c1-9(15,3-7(12)13)5-11-8(14)6(4-10)16-2/h6,15H,3-5,10H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyDNFTUEKQINPLLZ-UHFFFAOYSA-N
XLogP-1.70
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-D-(+)-Pantothenoyl-gamma-aminobutyric acid
CID 55369
2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl propanoate
CID 44563673
3-[[(2R)-2,4-dimethoxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 145992232
N-d-pantothenoyl-gamma-aminobutyric acid
CID 129869070
3-Hydroxy-3-methyl-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]butanoic acid
CID 103206088
4-[(2-Hydroxyacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 88151877
3-Ethoxy-4-oxo-4-(propylamino)butanoic acid
CID 88719692
4-(Butylamino)-3-methoxy-4-oxobutanoic acid
CID 88720768
4-[[2-[(2-Methylpropan-2-yl)oxy]acetyl]amino]butanoic acid
CID 112601955
4-[(2-Propan-2-yloxyacetyl)amino]butanoic acid
CID 112701086
4-[(2-Butan-2-yloxyacetyl)amino]butanoic acid
CID 120513487
2-Methylbutan-2-yl 4-acetamido-3-hydroxybutanoate
CID 134215786

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-methoxypropanoyl)amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[(3-amino-2-methoxypropanoyl)amino]-3-hydroxy-3-methylbutanoic acid (CID 106113077) is 4-[(3-amino-2-methoxypropanoyl)amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[(3-amino-2-methoxypropanoyl)amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[(3-amino-2-methoxypropanoyl)amino]-3-hydroxy-3-methylbutanoic acid is COC(CN)C(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 4-[(3-amino-2-methoxypropanoyl)amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is DNFTUEKQINPLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O5/c1-9(15,3-7(12)13)5-11-8(14)6(4-10)16-2/h6,15H,3-5,10H2,1-2H3,(H,11,14)(H,12,13).
What are the key properties of 4-[(3-amino-2-methoxypropanoyl)amino]-3-hydroxy-3-methylbutanoic acid?
4-[(3-amino-2-methoxypropanoyl)amino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 234.25 g/mol, XLogP of -1.70, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2-methoxypropanoyl)amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 106113077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).