2-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]acetic acid

C12H17NO4S — CID 70634863

IUPAC2-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)C(N)c1ccsc1CC(=O)O
InChIInChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)10(13)7-4-5-18-8(7)6-9(14)15/h4-5,10H,6,13H2,1-3H3,(H,14,15)
InChIKeyJCCANXKJXKVDTO-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.72
Rot. Bonds4

About 2-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]acetic acid

2-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]acetic acid (PubChem CID 70634863) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]acetic acid
PubChem CID70634863
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)C(N)c1ccsc1CC(=O)O
InChIInChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)10(13)7-4-5-18-8(7)6-9(14)15/h4-5,10H,6,13H2,1-3H3,(H,14,15)
InChIKeyJCCANXKJXKVDTO-UHFFFAOYSA-N
XLogP1.72
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 67299553
3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 118703205
[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-fluorophenyl]boronic acid
CID 67513443
tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid
CID 20544905
azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate
CID 166772320
tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate
CID 151116250
CID 174697637
CID 174697637
tert-butyl 3-[(3-ethylthiophen-2-yl)methylamino]propanoate
CID 103259361
ethyl 3-[2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-3-oxopropanoate
CID 174446846
tert-butyl 3-(3-methylthiophen-2-yl)propanoate
CID 174335358
tert-butyl (2R)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840712

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]acetic acid (CID 70634863) is 2-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]acetic acid is CC(C)(C)OC(=O)C(N)c1ccsc1CC(=O)O.
What is the InChIKey of 2-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]acetic acid?
The InChIKey is JCCANXKJXKVDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)10(13)7-4-5-18-8(7)6-9(14)15/h4-5,10H,6,13H2,1-3H3,(H,14,15).
What are the key properties of 2-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]acetic acid?
2-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]acetic acid has a molecular weight of 271.34 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 70634863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).