(3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid

C15H14BrNO4S — CID 103829215

IUPAC(3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1sccc1Br
InChIInChI=1S/C15H14BrNO4S/c16-11-6-7-22-14(11)12(8-13(18)19)17-15(20)21-9-10-4-2-1-3-5-10/h1-7,12H,8-9H2,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKeyIJZYIWHCDULWGZ-GFCCVEGCSA-N
MW384.25 g/mol
LogP3.95
Rot. Bonds6

About (3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid

(3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 103829215) has the molecular formula C15H14BrNO4S and a molecular weight of 384.25 g/mol. Its IUPAC name is (3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID103829215
Molecular FormulaC15H14BrNO4S
Molecular Weight384.25 g/mol
Exact Mass382.98
IUPAC Name(3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1sccc1Br
InChIInChI=1S/C15H14BrNO4S/c16-11-6-7-22-14(11)12(8-13(18)19)17-15(20)21-9-10-4-2-1-3-5-10/h1-7,12H,8-9H2,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKeyIJZYIWHCDULWGZ-GFCCVEGCSA-N
XLogP3.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 102841436
benzyl N-[3-(3-bromothiophen-2-yl)-2,3-dihydroxypropyl]carbamate
CID 171857279
(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481074
(3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941296
(3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103667688
(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104863011
3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 53441984
(3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid
CID 103667738
(3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481064
3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 68816230
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid (CID 103829215) is (3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid is O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1sccc1Br.
What is the InChIKey of (3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is IJZYIWHCDULWGZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H14BrNO4S/c16-11-6-7-22-14(11)12(8-13(18)19)17-15(20)21-9-10-4-2-1-3-5-10/h1-7,12H,8-9H2,(H,17,20)(H,18,19)/t12-/m1/s1.
What are the key properties of (3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
(3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 384.25 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103829215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).