3-methoxy-4-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]butanoic acid

C11H17N3O5 — CID 114180678

IUPAC3-methoxy-4-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]butanoic acid
SMILESCOC(CNC(=O)NCc1ncc(C)o1)CC(=O)O
InChIInChI=1S/C11H17N3O5/c1-7-4-12-9(19-7)6-14-11(17)13-5-8(18-2)3-10(15)16/h4,8H,3,5-6H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyXTSRZUITCYLEQE-UHFFFAOYSA-N
MW271.27 g/mol
LogP0.27
Rot. Bonds7

About 3-methoxy-4-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]butanoic acid

3-methoxy-4-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]butanoic acid (PubChem CID 114180678) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-methoxy-4-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]butanoic acid
PubChem CID114180678
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Name3-methoxy-4-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]butanoic acid
SMILESCOC(CNC(=O)NCc1ncc(C)o1)CC(=O)O
InChIInChI=1S/C11H17N3O5/c1-7-4-12-9(19-7)6-14-11(17)13-5-8(18-2)3-10(15)16/h4,8H,3,5-6H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyXTSRZUITCYLEQE-UHFFFAOYSA-N
XLogP0.27
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,3,3-Trifluoro-2-methyl-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]propanoic acid
CID 106374751
3-(5-Methyl-1,3-oxazol-2-yl)propylcarbamic acid
CID 22170016
(2R)-2-hydroxy-4-[(5-methyl-1,3-oxazole-2-carbonyl)amino]butanoic acid
CID 137394980
N-(2-methoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)propan-1-amine
CID 65184748
1-Amino-3-(5-methyl-1,3-oxazol-2-yl)propan-2-ol
CID 82416156
Ethyl 4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-4-oxobutanoate
CID 103737124
1-Butyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]urea
CID 103738714
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-morpholin-2-ylacetamide
CID 103811616
Ethyl 4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]-4-oxobutanoate
CID 103949029
2-[(5-Methyl-1,3-oxazol-2-yl)methylamino]pentanoic acid
CID 104546739
Ethyl 2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]butanoate
CID 104579654
Methyl 4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]butanoate
CID 104579691

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]butanoic acid (CID 114180678) is 3-methoxy-4-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]butanoic acid is COC(CNC(=O)NCc1ncc(C)o1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is XTSRZUITCYLEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5/c1-7-4-12-9(19-7)6-14-11(17)13-5-8(18-2)3-10(15)16/h4,8H,3,5-6H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-methoxy-4-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]butanoic acid?
3-methoxy-4-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 271.27 g/mol, XLogP of 0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 114180678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).