2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;3-methylthiophene

C12H19NO4S — CID 142843652

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;3-methylthiophene
SMILESCC(C)(C)OC(=O)NCC(=O)O.Cc1ccsc1
InChIInChI=1S/C7H13NO4.C5H6S/c1-7(2,3)12-6(11)8-4-5(9)10;1-5-2-3-6-4-5/h4H2,1-3H3,(H,8,11)(H,9,10);2-4H,1H3
InChIKeySBNHTEJMSCISKJ-UHFFFAOYSA-N
MW273.35 g/mol
LogP2.65
Rot. Bonds2

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;3-methylthiophene

2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;3-methylthiophene (PubChem CID 142843652) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;3-methylthiophene.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;3-methylthiophene
PubChem CID142843652
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;3-methylthiophene
SMILESCC(C)(C)OC(=O)NCC(=O)O.Cc1ccsc1
InChIInChI=1S/C7H13NO4.C5H6S/c1-7(2,3)12-6(11)8-4-5(9)10;1-5-2-3-6-4-5/h4H2,1-3H3,(H,8,11)(H,9,10);2-4H,1H3
InChIKeySBNHTEJMSCISKJ-UHFFFAOYSA-N
XLogP2.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylsulfanylpropanoate
CID 21573435
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylsulfanylpropanoate
CID 102215995
2-[(2-Methylpropan-2-yl)oxycarbonyl-(3-thiophen-3-ylprop-2-ynyl)amino]propanoic acid
CID 139239133
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid
CID 175180098
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoate
CID 175190281
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoate
CID 175755713
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid
CID 175755716
3-[(5-Bromothiophen-3-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 64142094
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-(thiophen-3-ylmethylsulfanyl)propanoic acid
CID 64142288
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethylsulfanyl)propanoic acid
CID 64142692
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-4-(thiophen-3-ylmethylsulfanyl)butanoic acid
CID 64144332
(2S,4E,6E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiophen-3-ylhepta-4,6-dienoic acid
CID 71509208

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;3-methylthiophene?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;3-methylthiophene (CID 142843652) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;3-methylthiophene.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;3-methylthiophene?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;3-methylthiophene is CC(C)(C)OC(=O)NCC(=O)O.Cc1ccsc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;3-methylthiophene?
The InChIKey is SBNHTEJMSCISKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4.C5H6S/c1-7(2,3)12-6(11)8-4-5(9)10;1-5-2-3-6-4-5/h4H2,1-3H3,(H,8,11)(H,9,10);2-4H,1H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;3-methylthiophene?
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;3-methylthiophene has a molecular weight of 273.35 g/mol, XLogP of 2.65, 2 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]acetic acid;3-methylthiophene is sourced from PubChem (CID 142843652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).