3-cyclopropyl-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid

C14H20N2O4 — CID 81361737

IUPAC3-cyclopropyl-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid
SMILESCc1noc(C)c1CCC(=O)NC(CC(=O)O)C1CC1
InChIInChI=1S/C14H20N2O4/c1-8-11(9(2)20-16-8)5-6-13(17)15-12(7-14(18)19)10-3-4-10/h10,12H,3-7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyIGTQTWIWEZXNKW-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.59
Rot. Bonds7

About 3-cyclopropyl-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid

3-cyclopropyl-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid (PubChem CID 81361737) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid
PubChem CID81361737
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-cyclopropyl-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid
SMILESCc1noc(C)c1CCC(=O)NC(CC(=O)O)C1CC1
InChIInChI=1S/C14H20N2O4/c1-8-11(9(2)20-16-8)5-6-13(17)15-12(7-14(18)19)10-3-4-10/h10,12H,3-7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyIGTQTWIWEZXNKW-UHFFFAOYSA-N
XLogP1.59
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-1-cyclopropylethyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide;hydrochloride
CID 119614131
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-hydroxybutanoic acid
CID 43238767
(2R)-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-4-methylpentanoic acid
CID 78975515
N-[(4-bromophenyl)-cyclobutylmethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 55915480
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide
CID 79252751
(2S,3S)-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-methylpentanoic acid
CID 61132680
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-methoxypropanoic acid
CID 81076465
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-hydroxycyclohexyl)propanamide
CID 43389662
3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]cyclopentane-1-carboxylic acid
CID 66032108
cis-(1S,3R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]cyclopentane-1-carboxylic acid
CID 120675637
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(methylamino)propyl]propanamide
CID 120828813
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-(hydroxymethyl)cyclopropyl]propanamide
CID 115877466

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid (CID 81361737) is 3-cyclopropyl-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid is Cc1noc(C)c1CCC(=O)NC(CC(=O)O)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid?
The InChIKey is IGTQTWIWEZXNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-8-11(9(2)20-16-8)5-6-13(17)15-12(7-14(18)19)10-3-4-10/h10,12H,3-7H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-cyclopropyl-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid?
3-cyclopropyl-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 81361737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).