3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid

C15H13Br2NO4S — CID 102841436

IUPAC3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H13Br2NO4S/c16-10-6-12(23-14(10)17)11(7-13(19)20)18-15(21)22-8-9-4-2-1-3-5-9/h1-6,11H,7-8H2,(H,18,21)(H,19,20)
InChIKeySQDRJDAQZNCLQT-UHFFFAOYSA-N
MW463.15 g/mol
LogP4.72
Rot. Bonds6

About 3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid

3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 102841436) has the molecular formula C15H13Br2NO4S and a molecular weight of 463.15 g/mol. Its IUPAC name is 3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID102841436
Molecular FormulaC15H13Br2NO4S
Molecular Weight463.15 g/mol
Exact Mass460.89
IUPAC Name3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H13Br2NO4S/c16-10-6-12(23-14(10)17)11(7-13(19)20)18-15(21)22-8-9-4-2-1-3-5-9/h1-6,11H,7-8H2,(H,18,21)(H,19,20)
InChIKeySQDRJDAQZNCLQT-UHFFFAOYSA-N
XLogP4.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.15
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,5-dibromothiophen-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 102841122
(3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103829215
(3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103667688
(3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941296
(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481074
3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 53441984
3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 68816230
(3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid
CID 103667738
(3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104980095
(3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103696680
(3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 93481059
(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104863011

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid (CID 102841436) is 3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid is O=C(O)CC(NC(=O)OCc1ccccc1)c1cc(Br)c(Br)s1.
What is the InChIKey of 3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is SQDRJDAQZNCLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO4S/c16-10-6-12(23-14(10)17)11(7-13(19)20)18-15(21)22-8-9-4-2-1-3-5-9/h1-6,11H,7-8H2,(H,18,21)(H,19,20).
What are the key properties of 3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 463.15 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 102841436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).