3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylcarbamoylamino]propanoic acid

C13H21N3O4 — CID 122003771

IUPAC3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylcarbamoylamino]propanoic acid
SMILESCCC(CC)c1cc(CNC(=O)NCCC(=O)O)on1
InChIInChI=1S/C13H21N3O4/c1-3-9(4-2)11-7-10(20-16-11)8-15-13(19)14-6-5-12(17)18/h7,9H,3-6,8H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyKDDIWBMCVFZQPL-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.85
Rot. Bonds8

About 3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylcarbamoylamino]propanoic acid

3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylcarbamoylamino]propanoic acid (PubChem CID 122003771) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylcarbamoylamino]propanoic acid
PubChem CID122003771
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylcarbamoylamino]propanoic acid
SMILESCCC(CC)c1cc(CNC(=O)NCCC(=O)O)on1
InChIInChI=1S/C13H21N3O4/c1-3-9(4-2)11-7-10(20-16-11)8-15-13(19)14-6-5-12(17)18/h7,9H,3-6,8H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyKDDIWBMCVFZQPL-UHFFFAOYSA-N
XLogP1.85
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-hydroxyethyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea
CID 111474136
1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea
CID 71994479
2-amino-3-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]pentanamide;hydrochloride
CID 119804379
1-(2-chloro-3-pyridinyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea
CID 71989228
5-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]pyrazine-2-carboxylic acid
CID 122054008
2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111675459
1-(1-methyl-2-oxopyrrolidin-3-yl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea
CID 71989910
2,2-dimethyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111676454
4-(aminomethyl)-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]benzamide
CID 119335443
1-(2,3-dihydro-1-benzofuran-3-yl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]urea
CID 71990377
4-methoxy-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 119804378
N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-phenyloxolane-2-carboxamide
CID 136564104

Frequently Asked Questions

What is the IUPAC name of 3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylcarbamoylamino]propanoic acid (CID 122003771) is 3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylcarbamoylamino]propanoic acid is CCC(CC)c1cc(CNC(=O)NCCC(=O)O)on1.
What is the InChIKey of 3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is KDDIWBMCVFZQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-3-9(4-2)11-7-10(20-16-11)8-15-13(19)14-6-5-12(17)18/h7,9H,3-6,8H2,1-2H3,(H,17,18)(H2,14,15,19).
What are the key properties of 3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylcarbamoylamino]propanoic acid?
3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 283.33 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122003771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).