(2S)-3-(5-bromo-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H19BrNO5- — CID 7009097

IUPAC(2S)-3-(5-bromo-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1ccc(Br)cc1C[C@H](NC(=O)OC(C)(C)C)C(=O)[O-]
InChIInChI=1S/C15H20BrNO5/c1-15(2,3)22-14(20)17-11(13(18)19)8-9-7-10(16)5-6-12(9)21-4/h5-7,11H,8H2,1-4H3,(H,17,20)(H,18,19)/p-1/t11-/m0/s1
InChIKeyYRKQEACMEPBJKP-NSHDSACASA-M
MW373.22 g/mol
LogP1.64
Rot. Bonds5

About (2S)-3-(5-bromo-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(2S)-3-(5-bromo-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 7009097) has the molecular formula C15H19BrNO5- and a molecular weight of 373.22 g/mol. Its IUPAC name is (2S)-3-(5-bromo-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(2S)-3-(5-bromo-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID7009097
Molecular FormulaC15H19BrNO5-
Molecular Weight373.22 g/mol
Exact Mass372.05
IUPAC Name(2S)-3-(5-bromo-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1ccc(Br)cc1C[C@H](NC(=O)OC(C)(C)C)C(=O)[O-]
InChIInChI=1S/C15H20BrNO5/c1-15(2,3)22-14(20)17-11(13(18)19)8-9-7-10(16)5-6-12(9)21-4/h5-7,11H,8H2,1-4H3,(H,17,20)(H,18,19)/p-1/t11-/m0/s1
InChIKeyYRKQEACMEPBJKP-NSHDSACASA-M
XLogP1.64
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-3-(5-bromo-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880601
(2R)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68802948
(2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 137346732
(2S)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86306195
(2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7020831
(5-bromo-2-methoxyphenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735025
methyl 3-(4-fluoro-2,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599431
tert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 31152856
3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881079
tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
CID 144536105
methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679
methyl 3-(2-bromo-4,5-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123373152

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-bromo-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (2S)-3-(5-bromo-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 7009097) is (2S)-3-(5-bromo-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (2S)-3-(5-bromo-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (2S)-3-(5-bromo-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COc1ccc(Br)cc1C[C@H](NC(=O)OC(C)(C)C)C(=O)[O-].
What is the InChIKey of (2S)-3-(5-bromo-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is YRKQEACMEPBJKP-NSHDSACASA-M. The full InChI is InChI=1S/C15H20BrNO5/c1-15(2,3)22-14(20)17-11(13(18)19)8-9-7-10(16)5-6-12(9)21-4/h5-7,11H,8H2,1-4H3,(H,17,20)(H,18,19)/p-1/t11-/m0/s1.
What are the key properties of (2S)-3-(5-bromo-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(2S)-3-(5-bromo-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 373.22 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-bromo-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 7009097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).