2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetic acid

C12H17NO4S — CID 23330347

IUPAC2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCc1csc(CC(=O)O)c1
InChIInChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-6-8-4-9(18-7-8)5-10(14)15/h4,7H,5-6H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyCNJZCWUOPKEZKP-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.40
Rot. Bonds4

About 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetic acid

2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetic acid (PubChem CID 23330347) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetic acid
PubChem CID23330347
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCc1csc(CC(=O)O)c1
InChIInChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-6-8-4-9(18-7-8)5-10(14)15/h4,7H,5-6H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyCNJZCWUOPKEZKP-UHFFFAOYSA-N
XLogP2.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(5-ethylthiophen-3-yl)methyl]carbamate
CID 122608960
2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]thiophen-2-yl]acetic acid
CID 169467331
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
tert-butyl N-(furan-3-ylmethyl)carbamate
CID 45091890
4-[(methoxycarbonylamino)methyl]thiophene-2-carboxylic acid
CID 84680930
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-thiadiazol-2-yl]acetic acid
CID 126689942
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
CID 160827228
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080
tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70595704
tert-butyl N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]carbamate
CID 133059461
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetic acid (CID 23330347) is 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetic acid is CC(C)(C)OC(=O)NCc1csc(CC(=O)O)c1.
What is the InChIKey of 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is CNJZCWUOPKEZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-6-8-4-9(18-7-8)5-10(14)15/h4,7H,5-6H2,1-3H3,(H,13,16)(H,14,15).
What are the key properties of 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetic acid?
2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 271.34 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 23330347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).