(3R)-3-(3-bromophenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoic acid

C14H16BrNO4 — CID 124704259

IUPAC(3R)-3-(3-bromophenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)[C@@H]1CCCO1)c1cccc(Br)c1
InChIInChI=1S/C14H16BrNO4/c15-10-4-1-3-9(7-10)11(8-13(17)18)16-14(19)12-5-2-6-20-12/h1,3-4,7,11-12H,2,5-6,8H2,(H,16,19)(H,17,18)/t11-,12+/m1/s1
InChIKeyUUBOSWGEOYABAA-NEPJUHHUSA-N
MW342.19 g/mol
LogP2.26
Rot. Bonds5

About (3R)-3-(3-bromophenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoic acid

(3R)-3-(3-bromophenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoic acid (PubChem CID 124704259) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is (3R)-3-(3-bromophenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(3-bromophenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoic acid
PubChem CID124704259
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name(3R)-3-(3-bromophenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)[C@@H]1CCCO1)c1cccc(Br)c1
InChIInChI=1S/C14H16BrNO4/c15-10-4-1-3-9(7-10)11(8-13(17)18)16-14(19)12-5-2-6-20-12/h1,3-4,7,11-12H,2,5-6,8H2,(H,16,19)(H,17,18)/t11-,12+/m1/s1
InChIKeyUUBOSWGEOYABAA-NEPJUHHUSA-N
XLogP2.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid
CID 120517096
N-[(1S)-2-amino-1-phenylethyl]oxolane-2-carboxamide
CID 57091313
N-(2-amino-1-phenylethyl)oxolane-2-carboxamide
CID 55242926
propan-2-yl 3-(oxolane-2-carbonylamino)-3-phenylpropanoate
CID 43048320
3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid
CID 119192463
(3R)-3-(3-bromophenyl)-3-(cyclopropylsulfonylamino)propanoic acid
CID 146134249
(2S)-N-[(1S)-1-phenylethyl]oxolane-2-carboxamide
CID 896917
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate
CID 94016796
3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 53416015
(3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid
CID 97324068
N-(2-imidazol-1-yl-1-phenylethyl)oxolane-2-carboxamide
CID 45178755
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-[[(2S)-oxolane-2-carbonyl]amino]propanoic acid?
The IUPAC name of (3R)-3-(3-bromophenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoic acid (CID 124704259) is (3R)-3-(3-bromophenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3R)-3-(3-bromophenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (3R)-3-(3-bromophenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoic acid is O=C(O)C[C@@H](NC(=O)[C@@H]1CCCO1)c1cccc(Br)c1.
What is the InChIKey of (3R)-3-(3-bromophenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoic acid?
The InChIKey is UUBOSWGEOYABAA-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H16BrNO4/c15-10-4-1-3-9(7-10)11(8-13(17)18)16-14(19)12-5-2-6-20-12/h1,3-4,7,11-12H,2,5-6,8H2,(H,16,19)(H,17,18)/t11-,12+/m1/s1.
What are the key properties of (3R)-3-(3-bromophenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoic acid?
(3R)-3-(3-bromophenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoic acid has a molecular weight of 342.19 g/mol, XLogP of 2.26, 5 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-[[(2S)-oxolane-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 124704259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).