methyl 2-[(4-bromobenzoyl)amino]-3-phenylpropanoate

C17H16BrNO3 — CID 531411

IUPACmethyl 2-[(4-bromobenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO3/c1-22-17(21)15(11-12-5-3-2-4-6-12)19-16(20)13-7-9-14(18)10-8-13/h2-10,15H,11H2,1H3,(H,19,20)
InChIKeyVQRCQNDQAWEMMF-UHFFFAOYSA-N
MW362.22 g/mol
LogP2.96
Rot. Bonds5

About methyl 2-[(4-bromobenzoyl)amino]-3-phenylpropanoate

methyl 2-[(4-bromobenzoyl)amino]-3-phenylpropanoate (PubChem CID 531411) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is methyl 2-[(4-bromobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromobenzoyl)amino]-3-phenylpropanoate
PubChem CID531411
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Namemethyl 2-[(4-bromobenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO3/c1-22-17(21)15(11-12-5-3-2-4-6-12)19-16(20)13-7-9-14(18)10-8-13/h2-10,15H,11H2,1H3,(H,19,20)
InChIKeyVQRCQNDQAWEMMF-UHFFFAOYSA-N
XLogP2.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(4-bromobenzoyl)amino]-3-phenylpropanoate (CID 531411) is methyl 2-[(4-bromobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(4-bromobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(4-bromobenzoyl)amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[(4-bromobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is VQRCQNDQAWEMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-22-17(21)15(11-12-5-3-2-4-6-12)19-16(20)13-7-9-14(18)10-8-13/h2-10,15H,11H2,1H3,(H,19,20).
What are the key properties of methyl 2-[(4-bromobenzoyl)amino]-3-phenylpropanoate?
methyl 2-[(4-bromobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 362.22 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 531411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).