ethyl (3S)-3-(3-bromo-2,6-difluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H22BrF2NO4 — CID 171825950

IUPACethyl (3S)-3-(3-bromo-2,6-difluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)OC(C)(C)C)c1c(F)c(C)cc(Br)c1F
InChIInChI=1S/C17H22BrF2NO4/c1-6-24-12(22)8-11(21-16(23)25-17(3,4)5)13-14(19)9(2)7-10(18)15(13)20/h7,11H,6,8H2,1-5H3,(H,21,23)/t11-/m0/s1
InChIKeyPQRYYLFCGLSZLM-NSHDSACASA-N
MW422.27 g/mol
LogP4.55
Rot. Bonds5

About ethyl (3S)-3-(3-bromo-2,6-difluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (3S)-3-(3-bromo-2,6-difluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 171825950) has the molecular formula C17H22BrF2NO4 and a molecular weight of 422.27 g/mol. Its IUPAC name is ethyl (3S)-3-(3-bromo-2,6-difluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(3-bromo-2,6-difluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID171825950
Molecular FormulaC17H22BrF2NO4
Molecular Weight422.27 g/mol
Exact Mass421.07
IUPAC Nameethyl (3S)-3-(3-bromo-2,6-difluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)OC(C)(C)C)c1c(F)c(C)cc(Br)c1F
InChIInChI=1S/C17H22BrF2NO4/c1-6-24-12(22)8-11(21-16(23)25-17(3,4)5)13-14(19)9(2)7-10(18)15(13)20/h7,11H,6,8H2,1-5H3,(H,21,23)/t11-/m0/s1
InChIKeyPQRYYLFCGLSZLM-NSHDSACASA-N
XLogP4.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170000439
ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170001183
ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2-hydroxy-6-methylphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171826263
ethyl (3S)-3-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86587223
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614834
ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59184562
3-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103846095
(3S)-3-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840593
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
ethyl (3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 58672650
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 87297630
ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 59984220

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(3-bromo-2,6-difluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (3S)-3-(3-bromo-2,6-difluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 171825950) is ethyl (3S)-3-(3-bromo-2,6-difluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (3S)-3-(3-bromo-2,6-difluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (3S)-3-(3-bromo-2,6-difluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)C[C@H](NC(=O)OC(C)(C)C)c1c(F)c(C)cc(Br)c1F.
What is the InChIKey of ethyl (3S)-3-(3-bromo-2,6-difluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is PQRYYLFCGLSZLM-NSHDSACASA-N. The full InChI is InChI=1S/C17H22BrF2NO4/c1-6-24-12(22)8-11(21-16(23)25-17(3,4)5)13-14(19)9(2)7-10(18)15(13)20/h7,11H,6,8H2,1-5H3,(H,21,23)/t11-/m0/s1.
What are the key properties of ethyl (3S)-3-(3-bromo-2,6-difluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (3S)-3-(3-bromo-2,6-difluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 422.27 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(3-bromo-2,6-difluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 171825950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).