(3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C13H18BrNO4S — CID 102841428

IUPAC(3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1sc([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C13H18BrNO4S/c1-7-8(14)5-10(20-7)9(6-11(16)17)15-12(18)19-13(2,3)4/h5,9H,6H2,1-4H3,(H,15,18)(H,16,17)/t9-/m1/s1
InChIKeyJFIDIAVLSNRVSA-SECBINFHSA-N
MW364.26 g/mol
LogP3.86
Rot. Bonds4

About (3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 102841428) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is (3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID102841428
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name(3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1sc([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C13H18BrNO4S/c1-7-8(14)5-10(20-7)9(6-11(16)17)15-12(18)19-13(2,3)4/h5,9H,6H2,1-4H3,(H,15,18)(H,16,17)/t9-/m1/s1
InChIKeyJFIDIAVLSNRVSA-SECBINFHSA-N
XLogP3.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid
CID 78961811
(3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-formamidopropanoic acid
CID 102841416
(3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 79427511
3-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103846095
(3S)-3-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840593
(3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840504
(3S)-3-(2,6-dimethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 115491993
3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22608673
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
(3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103667597
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139
3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630853

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 102841428) is (3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1sc([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cc1Br.
What is the InChIKey of (3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is JFIDIAVLSNRVSA-SECBINFHSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-7-8(14)5-10(20-7)9(6-11(16)17)15-12(18)19-13(2,3)4/h5,9H,6H2,1-4H3,(H,15,18)(H,16,17)/t9-/m1/s1.
What are the key properties of (3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 364.26 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 102841428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).