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

C12H14N2O3S — CID 135366929

IUPAC3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid
SMILESCc1noc(C)c1-c1ccc(C(N)CC(=O)O)s1
InChIInChI=1S/C12H14N2O3S/c1-6-12(7(2)17-14-6)10-4-3-9(18-10)8(13)5-11(15)16/h3-4,8H,5,13H2,1-2H3,(H,15,16)
InChIKeyXWZLQGOSYUZFKE-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.49
Rot. Bonds4

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

3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid (PubChem CID 135366929) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid
PubChem CID135366929
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid
SMILESCc1noc(C)c1-c1ccc(C(N)CC(=O)O)s1
InChIInChI=1S/C12H14N2O3S/c1-6-12(7(2)17-14-6)10-4-3-9(18-10)8(13)5-11(15)16/h3-4,8H,5,13H2,1-2H3,(H,15,16)
InChIKeyXWZLQGOSYUZFKE-UHFFFAOYSA-N
XLogP2.49
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-2-[[4-[5-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]butanoic acid
CID 171351527
(2S)-2-[[4-[5-(5-ethylthiophen-2-yl)-1,2-oxazol-3-yl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 171352719
5-(3,5-Dimethyl-isoxazol-4-ylmethyl)-thiophene-2-carboxylic acid
CID 6492054
5-(3,4-Dimethyl-1,2-oxazol-5-YL)-2-methyl-N-[(4-methylphenyl)methyl]thiophene-3-sulfonamide
CID 53079369
5-Methyl-3-(2-thienyl)isoxazole-4-carboxylic acid
CID 3019367
5-(4-Methyl-5-trifluoromethyl-isoxazol-3-yl)-thiophene-2-carboxylic acid
CID 25210997
Ethyl 5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carboxylate
CID 25210998
5-(5-Difluoromethyl-4-methyl-isoxazol-3-yl)-thiophene-2-carboxylic acid
CID 25210999
5-(5-Difluoromethyl-4-methyl-isoxazol-3-yl)-thiophene-2-carboxylic acid ethyl ester
CID 25211000
5-(3-Difluoromethyl-4-methyl-isoxazol-5-yl)-thiophene-2-carboxylic acid
CID 25211001
Ethyl 5-[3-(difluoromethyl)-4-methyl-1,2-oxazol-5-yl]thiophene-2-carboxylate
CID 25211089
1-{5-[4-Methyl-5-(trifluoromethyl)isoxazol-3-yl]thien-2-yl}ethanone
CID 25212115

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid?
The IUPAC name of 3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid (CID 135366929) is 3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid?
The canonical SMILES for 3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid is Cc1noc(C)c1-c1ccc(C(N)CC(=O)O)s1.
What is the InChIKey of 3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid?
The InChIKey is XWZLQGOSYUZFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-6-12(7(2)17-14-6)10-4-3-9(18-10)8(13)5-11(15)16/h3-4,8H,5,13H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid?
3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid has a molecular weight of 266.32 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid is sourced from PubChem (CID 135366929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).