2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid

C13H17NO5S — CID 78091431

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C13H17NO5S/c1-13(2,3)19-12(18)14-8(11(16)17)7-9(15)10-5-4-6-20-10/h4-6,8H,7H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyIURFADRDXYHBOJ-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.30
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid (PubChem CID 78091431) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid
PubChem CID78091431
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C13H17NO5S/c1-13(2,3)19-12(18)14-8(11(16)17)7-9(15)10-5-4-6-20-10/h4-6,8H,7H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyIURFADRDXYHBOJ-UHFFFAOYSA-N
XLogP2.30
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Thien-2-yl)-L-alanine, N-BOC protected
CID 2734484
(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(thiophen-2-yl)butanoic acid
CID 2761683
2-Amino-4-oxo-4-(thiophen-2-yl)butanoic acid hydrochloride
CID 71756870
(2R)-2-amino-4-oxo-4-(thiophen-2-yl)butanoic acid
CID 908362
Stepronin lysine salt
CID 44152559
N-Boc-beta-(2-thienyl)-DL-alanine
CID 5035100
Boc-D-2-thienylalanine
CID 7017898
Methyl (r)-2-[(tert.-butyloxy)carbonylamino]-3-(2-thienyl)propanoate
CID 59745629
2-(Tert-butoxycarbonylamino)-3-(3-fluoro-2-thienyl)propanoic acid
CID 67287281
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-3-ylbutanoate
CID 146166743
2-Amino-4-oxo-4-(thiophen-2-yl)butanoic acid
CID 12618364
4,4,4-Trifluoro-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoic acid
CID 121878787

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid (CID 78091431) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid is CC(C)(C)OC(=O)NC(CC(=O)c1cccs1)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid?
The InChIKey is IURFADRDXYHBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-13(2,3)19-12(18)14-8(11(16)17)7-9(15)10-5-4-6-20-10/h4-6,8H,7H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid has a molecular weight of 299.35 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid is sourced from PubChem (CID 78091431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).