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

C11H17N3O4 — CID 81069651

IUPAC3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]butanoic acid
SMILESCc1cc(CNC(=O)NCC(C)CC(=O)O)on1
InChIInChI=1S/C11H17N3O4/c1-7(3-10(15)16)5-12-11(17)13-6-9-4-8(2)14-18-9/h4,7H,3,5-6H2,1-2H3,(H,15,16)(H2,12,13,17)
InChIKeyLWCREQHJYNDXDZ-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.89
Rot. Bonds6

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

3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]butanoic acid (PubChem CID 81069651) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]butanoic acid
PubChem CID81069651
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]butanoic acid
SMILESCc1cc(CNC(=O)NCC(C)CC(=O)O)on1
InChIInChI=1S/C11H17N3O4/c1-7(3-10(15)16)5-12-11(17)13-6-9-4-8(2)14-18-9/h4,7H,3,5-6H2,1-2H3,(H,15,16)(H2,12,13,17)
InChIKeyLWCREQHJYNDXDZ-UHFFFAOYSA-N
XLogP0.89
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
CID 53017228
1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
CID 53017221
3-chloro-2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide
CID 62726666
2,2,3-trimethyl-3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]butanoic acid
CID 65263958
(2R)-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]propanoic acid
CID 83195269
methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
CID 115598489
4-[[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440478
1-(cyclooctylmethyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
CID 71881577
3-methyl-4-[(2-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid
CID 81069445
3-bromo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-ynamide
CID 130901679
ethyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
CID 62189875
1-butan-2-yl-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 119115431

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]butanoic acid (CID 81069651) is 3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]butanoic acid is Cc1cc(CNC(=O)NCC(C)CC(=O)O)on1.
What is the InChIKey of 3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is LWCREQHJYNDXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-7(3-10(15)16)5-12-11(17)13-6-9-4-8(2)14-18-9/h4,7H,3,5-6H2,1-2H3,(H,15,16)(H2,12,13,17).
What are the key properties of 3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]butanoic acid?
3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 81069651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).