methyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]benzoate

C17H16BrNO4 — CID 1177887

IUPACmethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@H](C)Oc1cccc(Br)c1
InChIInChI=1S/C17H16BrNO4/c1-11(23-13-7-5-6-12(18)10-13)16(20)19-15-9-4-3-8-14(15)17(21)22-2/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyOYYDDTSJKLGDLR-NSHDSACASA-N
MW378.22 g/mol
LogP3.64
Rot. Bonds5

About methyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]benzoate

methyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]benzoate (PubChem CID 1177887) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]benzoate
PubChem CID1177887
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Namemethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@H](C)Oc1cccc(Br)c1
InChIInChI=1S/C17H16BrNO4/c1-11(23-13-7-5-6-12(18)10-13)16(20)19-15-9-4-3-8-14(15)17(21)22-2/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyOYYDDTSJKLGDLR-NSHDSACASA-N
XLogP3.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[(2S)-2-(4-bromophenoxy)propanoyl]amino]benzoate
CID 29453906
methyl 2-[[(2S)-2-(3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 962200
methyl 5-bromo-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 8867148
methyl 2-[[(2S)-2-(4-methoxyphenoxy)propanoyl]amino]benzoate
CID 719429
methyl 2-[2-(3-bromophenoxy)propanoylamino]-5-phenylthiophene-3-carboxylate
CID 2793425
(2R)-2-(3-bromophenoxy)-N-(2-ethoxyphenyl)propanamide
CID 1177379
2-(3-bromophenoxy)-N-(2-ethoxyphenyl)propanamide
CID 3670954
methyl 2-[2-(4-ethoxyphenoxy)propanoylamino]benzoate
CID 53267145
methyl 2-methyl-3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 26076182
N-(4-bromo-2-chlorophenyl)-2-(3-bromophenoxy)propanamide
CID 53267481
methyl 2-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate
CID 4645599
(2R)-N-(2-bromophenyl)-2-(3-methoxyphenoxy)propanamide
CID 92673477

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]benzoate (CID 1177887) is methyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)[C@H](C)Oc1cccc(Br)c1.
What is the InChIKey of methyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]benzoate?
The InChIKey is OYYDDTSJKLGDLR-NSHDSACASA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-11(23-13-7-5-6-12(18)10-13)16(20)19-15-9-4-3-8-14(15)17(21)22-2/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]benzoate?
methyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]benzoate has a molecular weight of 378.22 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]benzoate is sourced from PubChem (CID 1177887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).