(2R)-2-(5-bromothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C12H16BrNO4S — CID 91927821

IUPAC(2R)-2-(5-bromothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@](C)(C(=O)O)c1ccc(Br)s1
InChIInChI=1S/C12H16BrNO4S/c1-11(2,3)18-10(17)14-12(4,9(15)16)7-5-6-8(13)19-7/h5-6H,1-4H3,(H,14,17)(H,15,16)/t12-/m0/s1
InChIKeyXLADVEKTWPEECC-LBPRGKRZSA-N
MW350.23 g/mol
LogP3.34
Rot. Bonds3

About (2R)-2-(5-bromothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-2-(5-bromothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 91927821) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is (2R)-2-(5-bromothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-(5-bromothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID91927821
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name(2R)-2-(5-bromothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@](C)(C(=O)O)c1ccc(Br)s1
InChIInChI=1S/C12H16BrNO4S/c1-11(2,3)18-10(17)14-12(4,9(15)16)7-5-6-8(13)19-7/h5-6H,1-4H3,(H,14,17)(H,15,16)/t12-/m0/s1
InChIKeyXLADVEKTWPEECC-LBPRGKRZSA-N
XLogP3.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromofuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104653465
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 101134565
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid
CID 127263628
tert-butyl N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]carbamate
CID 6391739
tert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate
CID 123182448
tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883485
methoxymethylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
CID 91476409
3-(5-bromothiophen-2-yl)-3-hydroxybutanoic acid
CID 82049863
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 15384695
tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate
CID 55590483
tert-butyl N-[1-(ethylamino)-1-oxo-2-phenylpropan-2-yl]carbamate
CID 102563275
tert-butyl N-[4,7-bis(5-bromothiophen-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,1,3-benzothiadiazol-6-yl]carbamate
CID 170782795

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-bromothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-2-(5-bromothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 91927821) is (2R)-2-(5-bromothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-2-(5-bromothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-2-(5-bromothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@](C)(C(=O)O)c1ccc(Br)s1.
What is the InChIKey of (2R)-2-(5-bromothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is XLADVEKTWPEECC-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-11(2,3)18-10(17)14-12(4,9(15)16)7-5-6-8(13)19-7/h5-6H,1-4H3,(H,14,17)(H,15,16)/t12-/m0/s1.
What are the key properties of (2R)-2-(5-bromothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-2-(5-bromothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 350.23 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-bromothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 91927821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).