methyl (2S)-3-(4-bromophenyl)-2-(oxane-4-carbonylamino)propanoate

C16H20BrNO4 — CID 138985495

IUPACmethyl (2S)-3-(4-bromophenyl)-2-(oxane-4-carbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1CCOCC1
InChIInChI=1S/C16H20BrNO4/c1-21-16(20)14(10-11-2-4-13(17)5-3-11)18-15(19)12-6-8-22-9-7-12/h2-5,12,14H,6-10H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyIJSYAGQSIIKVBY-AWEZNQCLSA-N
MW370.24 g/mol
LogP2.08
Rot. Bonds5

About methyl (2S)-3-(4-bromophenyl)-2-(oxane-4-carbonylamino)propanoate

methyl (2S)-3-(4-bromophenyl)-2-(oxane-4-carbonylamino)propanoate (PubChem CID 138985495) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is methyl (2S)-3-(4-bromophenyl)-2-(oxane-4-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-bromophenyl)-2-(oxane-4-carbonylamino)propanoate
PubChem CID138985495
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Namemethyl (2S)-3-(4-bromophenyl)-2-(oxane-4-carbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1CCOCC1
InChIInChI=1S/C16H20BrNO4/c1-21-16(20)14(10-11-2-4-13(17)5-3-11)18-15(19)12-6-8-22-9-7-12/h2-5,12,14H,6-10H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyIJSYAGQSIIKVBY-AWEZNQCLSA-N
XLogP2.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid
CID 43209785
methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate
CID 51256962
methyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate
CID 123945198
ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
CID 143466974
methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate
CID 140629616
methyl 2-[(3-aminocyclopentanecarbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 119726356
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
CID 76599481
methyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate
CID 155817769
methyl 3-(4-bromophenyl)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]propanoate
CID 74075388
methyl (2S)-2-acetamido-3-(4-morpholin-4-ylphenyl)propanoate
CID 75176217
3-amino-N-[1-(4-bromophenyl)propan-2-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119734872
methyl (2S)-3-phenyl-2-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]propanoate
CID 143932319

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-bromophenyl)-2-(oxane-4-carbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(4-bromophenyl)-2-(oxane-4-carbonylamino)propanoate (CID 138985495) is methyl (2S)-3-(4-bromophenyl)-2-(oxane-4-carbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(4-bromophenyl)-2-(oxane-4-carbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(4-bromophenyl)-2-(oxane-4-carbonylamino)propanoate is COC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1CCOCC1.
What is the InChIKey of methyl (2S)-3-(4-bromophenyl)-2-(oxane-4-carbonylamino)propanoate?
The InChIKey is IJSYAGQSIIKVBY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-21-16(20)14(10-11-2-4-13(17)5-3-11)18-15(19)12-6-8-22-9-7-12/h2-5,12,14H,6-10H2,1H3,(H,18,19)/t14-/m0/s1.
What are the key properties of methyl (2S)-3-(4-bromophenyl)-2-(oxane-4-carbonylamino)propanoate?
methyl (2S)-3-(4-bromophenyl)-2-(oxane-4-carbonylamino)propanoate has a molecular weight of 370.24 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-bromophenyl)-2-(oxane-4-carbonylamino)propanoate is sourced from PubChem (CID 138985495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).