2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetic acid

C11H15NO4S — CID 2734582

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1ccsc1
InChIInChI=1S/C11H15NO4S/c1-11(2,3)16-10(15)12-8(9(13)14)7-4-5-17-6-7/h4-6,8H,1-3H3,(H,12,15)(H,13,14)
InChIKeyVJYLMXXKPBZDHN-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.40
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetic acid (PubChem CID 2734582) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetic acid
PubChem CID2734582
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1ccsc1
InChIInChI=1S/C11H15NO4S/c1-11(2,3)16-10(15)12-8(9(13)14)7-4-5-17-6-7/h4-6,8H,1-3H3,(H,12,15)(H,13,14)
InChIKeyVJYLMXXKPBZDHN-UHFFFAOYSA-N
XLogP2.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(((Tert-butoxy)carbonyl)amino)-2-(thiophen-2-yl)acetic acid
CID 15591778
Boc-(S)-3-Amino-3-(3-thienyl)-propionic acid
CID 7010227
2-(((Tert-butoxy)carbonyl)amino)-3-(thiophen-3-yl)propanoic acid
CID 4427602
(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(thiophen-3-yl)propanoic acid
CID 2761789
3-((tert-Butoxycarbonyl)amino)-3-(thiophen-3-yl)propanoic acid
CID 2764536
Boc-(S)-3-Thienylglycine
CID 7023004
Boc-(R)-2-Thienylglycine
CID 15591779
(R)-2-(thiophen-3-yl)-2-(((2,2,2-trichloroethoxy)carbonyl)amino)acetic acid
CID 162679585
(S)-2-((tert-butoxycarbonyl)amino)-2-(thiophen-3-yl)propanoic acid
CID 167311440
(R)-tert-butyl 2-fluoro-2 oxo-1-(thiophen-3-yl)ethylcarbamate
CID 57788121
tert-butyl N-(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamate
CID 76605358
methyl (2R)-2-(3-methylbut-2-enylamino)-2-thiophen-3-ylacetate
CID 99835092

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetic acid (CID 2734582) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetic acid is CC(C)(C)OC(=O)NC(C(=O)O)c1ccsc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetic acid?
The InChIKey is VJYLMXXKPBZDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-11(2,3)16-10(15)12-8(9(13)14)7-4-5-17-6-7/h4-6,8H,1-3H3,(H,12,15)(H,13,14).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetic acid has a molecular weight of 257.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetic acid is sourced from PubChem (CID 2734582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).