tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-3-ylbutanoate

C17H25NO5S — CID 146166743

IUPACtert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-3-ylbutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)c1ccsc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO5S/c1-16(2,3)22-14(20)12(18-15(21)23-17(4,5)6)9-13(19)11-7-8-24-10-11/h7-8,10,12H,9H2,1-6H3,(H,18,21)/t12-/m0/s1
InChIKeyIBOZBXIVJJZNNZ-LBPRGKRZSA-N
MW355.46 g/mol
LogP3.56
Rot. Bonds5

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-3-ylbutanoate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-3-ylbutanoate (PubChem CID 146166743) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-3-ylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-3-ylbutanoate
PubChem CID146166743
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-3-ylbutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)c1ccsc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO5S/c1-16(2,3)22-14(20)12(18-15(21)23-17(4,5)6)9-13(19)11-7-8-24-10-11/h7-8,10,12H,9H2,1-6H3,(H,18,21)/t12-/m0/s1
InChIKeyIBOZBXIVJJZNNZ-LBPRGKRZSA-N
XLogP3.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-3-ylbutanoate with MolForge

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Related Compounds

2-(((Tert-butoxy)carbonyl)amino)-4-oxo-4-(thiophen-2-yl)butanoic acid
CID 78091431
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-thiophen-3-ylbutanoate
CID 162417629
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-thiophen-2-ylhexanoate
CID 58932419
Ethyl 3-formamido-4-oxo-4-thiophen-3-ylbutanoate
CID 59384486
3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]-4-oxo-4-thiophen-3-ylbutanoic acid
CID 69919314
(2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88745033
(3-acetylsulfanyl-2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88745368
(3-acetylsulfanyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88745772
Propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-methylthiophen-2-yl)propanoate
CID 117868453
propan-2-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-methylthiophen-2-yl)propanoate
CID 117868454
Propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate
CID 117868482
propan-2-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate
CID 117868483

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-3-ylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-3-ylbutanoate (CID 146166743) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-3-ylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-3-ylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-3-ylbutanoate is CC(C)(C)OC(=O)N[C@@H](CC(=O)c1ccsc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-3-ylbutanoate?
The InChIKey is IBOZBXIVJJZNNZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-16(2,3)22-14(20)12(18-15(21)23-17(4,5)6)9-13(19)11-7-8-24-10-11/h7-8,10,12H,9H2,1-6H3,(H,18,21)/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-3-ylbutanoate?
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-3-ylbutanoate has a molecular weight of 355.46 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-3-ylbutanoate is sourced from PubChem (CID 146166743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).