methyl (2S)-3-(5-bromofuran-2-yl)-2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoate

C17H18BrNO5 — CID 142141670

IUPACmethyl (2S)-3-(5-bromofuran-2-yl)-2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Br)o1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C17H18BrNO5/c1-22-17(21)14(9-13-7-8-15(18)24-13)19-10-16(20)23-11-12-5-3-2-4-6-12/h2-8,14,19H,9-11H2,1H3/t14-/m0/s1
InChIKeyQTVUNFJMOZUZSB-AWEZNQCLSA-N
MW396.24 g/mol
LogP2.46
Rot. Bonds8

About methyl (2S)-3-(5-bromofuran-2-yl)-2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoate

methyl (2S)-3-(5-bromofuran-2-yl)-2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoate (PubChem CID 142141670) has the molecular formula C17H18BrNO5 and a molecular weight of 396.24 g/mol. Its IUPAC name is methyl (2S)-3-(5-bromofuran-2-yl)-2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(5-bromofuran-2-yl)-2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoate
PubChem CID142141670
Molecular FormulaC17H18BrNO5
Molecular Weight396.24 g/mol
Exact Mass395.04
IUPAC Namemethyl (2S)-3-(5-bromofuran-2-yl)-2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Br)o1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C17H18BrNO5/c1-22-17(21)14(9-13-7-8-15(18)24-13)19-10-16(20)23-11-12-5-3-2-4-6-12/h2-8,14,19H,9-11H2,1H3/t14-/m0/s1
InChIKeyQTVUNFJMOZUZSB-AWEZNQCLSA-N
XLogP2.46
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7899424
methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate
CID 22910332
methyl (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 170966374
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
(2S)-4-hydroxy-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid
CID 166706316
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
5-O-benzyl 1-O-methyl 2-formamidopentanedioate
CID 143275903
benzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate
CID 54238279
methyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylmethoxypropanoate
CID 67023671
methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
CID 13247012
methyl 2-[(5-methylfuran-2-yl)methoxycarbonylamino]-3-phenylpropanoate
CID 177478576

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(5-bromofuran-2-yl)-2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-(5-bromofuran-2-yl)-2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoate (CID 142141670) is methyl (2S)-3-(5-bromofuran-2-yl)-2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(5-bromofuran-2-yl)-2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-(5-bromofuran-2-yl)-2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoate is COC(=O)[C@H](Cc1ccc(Br)o1)NCC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-(5-bromofuran-2-yl)-2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoate?
The InChIKey is QTVUNFJMOZUZSB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18BrNO5/c1-22-17(21)14(9-13-7-8-15(18)24-13)19-10-16(20)23-11-12-5-3-2-4-6-12/h2-8,14,19H,9-11H2,1H3/t14-/m0/s1.
What are the key properties of methyl (2S)-3-(5-bromofuran-2-yl)-2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoate?
methyl (2S)-3-(5-bromofuran-2-yl)-2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoate has a molecular weight of 396.24 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(5-bromofuran-2-yl)-2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoate is sourced from PubChem (CID 142141670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).