(3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid

C15H14BrNO3S — CID 100633806

IUPAC(3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)Cc1cccs1)c1cccc(Br)c1
InChIInChI=1S/C15H14BrNO3S/c16-11-4-1-3-10(7-11)13(9-15(19)20)17-14(18)8-12-5-2-6-21-12/h1-7,13H,8-9H2,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyFOSCKGXXXTXVSJ-CYBMUJFWSA-N
MW368.25 g/mol
LogP3.39
Rot. Bonds6

About (3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid

(3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid (PubChem CID 100633806) has the molecular formula C15H14BrNO3S and a molecular weight of 368.25 g/mol. Its IUPAC name is (3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid
PubChem CID100633806
Molecular FormulaC15H14BrNO3S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Name(3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)Cc1cccs1)c1cccc(Br)c1
InChIInChI=1S/C15H14BrNO3S/c16-11-4-1-3-10(7-11)13(9-15(19)20)17-14(18)8-12-5-2-6-21-12/h1-7,13H,8-9H2,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyFOSCKGXXXTXVSJ-CYBMUJFWSA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 53416015
N-(2-chloro-1-phenylethyl)-2-thiophen-2-ylacetamide
CID 113272323
N-benzhydryl-2-thiophen-2-ylacetamide
CID 785978
3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 119192481
(3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid
CID 97324068
N-[1-(3-bromophenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 75871633
N-[1-(4-bromophenyl)ethyl]-2-thiophen-2-ylacetamide
CID 42999115
N-[(R)-(3,4-dimethylphenyl)-phenylmethyl]-2-thiophen-2-ylacetamide
CID 32576120
3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid
CID 120517096
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 55334183
N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2-thiophen-2-ylacetamide
CID 99779945
3-(3-bromophenyl)-3-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 119192517

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid?
The IUPAC name of (3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid (CID 100633806) is (3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid.
What is the SMILES notation for (3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid?
The canonical SMILES for (3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid is O=C(O)C[C@@H](NC(=O)Cc1cccs1)c1cccc(Br)c1.
What is the InChIKey of (3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid?
The InChIKey is FOSCKGXXXTXVSJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H14BrNO3S/c16-11-4-1-3-10(7-11)13(9-15(19)20)17-14(18)8-12-5-2-6-21-12/h1-7,13H,8-9H2,(H,17,18)(H,19,20)/t13-/m1/s1.
What are the key properties of (3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid?
(3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid has a molecular weight of 368.25 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid is sourced from PubChem (CID 100633806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).