(3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-formamidopropanoic acid

C9H10BrNO3S — CID 102841416

IUPAC(3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-formamidopropanoic acid
SMILESCc1sc([C@@H](CC(=O)O)NC=O)cc1Br
InChIInChI=1S/C9H10BrNO3S/c1-5-6(10)2-8(15-5)7(11-4-12)3-9(13)14/h2,4,7H,3H2,1H3,(H,11,12)(H,13,14)/t7-/m1/s1
InChIKeyKMIDXVLKXHVJLO-SSDOTTSWSA-N
MW292.15 g/mol
LogP2.08
Rot. Bonds5

About (3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-formamidopropanoic acid

(3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-formamidopropanoic acid (PubChem CID 102841416) has the molecular formula C9H10BrNO3S and a molecular weight of 292.15 g/mol. Its IUPAC name is (3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-formamidopropanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-formamidopropanoic acid
PubChem CID102841416
Molecular FormulaC9H10BrNO3S
Molecular Weight292.15 g/mol
Exact Mass290.96
IUPAC Name(3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-formamidopropanoic acid
SMILESCc1sc([C@@H](CC(=O)O)NC=O)cc1Br
InChIInChI=1S/C9H10BrNO3S/c1-5-6(10)2-8(15-5)7(11-4-12)3-9(13)14/h2,4,7H,3H2,1H3,(H,11,12)(H,13,14)/t7-/m1/s1
InChIKeyKMIDXVLKXHVJLO-SSDOTTSWSA-N
XLogP2.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.15
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 102841428
(3R)-3-(3-bromo-4-methylphenyl)-3-formamidopropanoic acid
CID 105405245
(3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid
CID 78961802
3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid
CID 102844853
(3R)-3-(3-bromofuran-2-yl)-3-formamidopropanoic acid
CID 106885916
(3R)-3-(3,5-difluorophenyl)-3-formamidopropanoic acid
CID 106529006
(3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid
CID 78961833
2-(4-bromo-5-methylthiophen-2-yl)-2-(2-methoxyethylamino)acetic acid
CID 102841052
2-(benzylamino)-2-(4-bromo-5-methylthiophen-2-yl)acetic acid
CID 102840631
2-(4-bromo-5-methylthiophen-2-yl)-2-hydroxyacetamide
CID 102843536
(3S)-3-formamido-3-(3-methylfuran-2-yl)propanoic acid
CID 104866286
(3R)-3-formamido-3-(3-methylfuran-2-yl)propanoic acid
CID 104866287

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-formamidopropanoic acid?
The IUPAC name of (3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-formamidopropanoic acid (CID 102841416) is (3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-formamidopropanoic acid.
What is the SMILES notation for (3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-formamidopropanoic acid?
The canonical SMILES for (3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-formamidopropanoic acid is Cc1sc([C@@H](CC(=O)O)NC=O)cc1Br.
What is the InChIKey of (3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-formamidopropanoic acid?
The InChIKey is KMIDXVLKXHVJLO-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H10BrNO3S/c1-5-6(10)2-8(15-5)7(11-4-12)3-9(13)14/h2,4,7H,3H2,1H3,(H,11,12)(H,13,14)/t7-/m1/s1.
What are the key properties of (3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-formamidopropanoic acid?
(3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-formamidopropanoic acid has a molecular weight of 292.15 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-formamidopropanoic acid is sourced from PubChem (CID 102841416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).