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

C19H19BrN2O4 — CID 4267186

IUPACmethyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2O4/c1-26-19(25)16(11-13-5-3-2-4-6-13)22-17(23)12-21-18(24)14-7-9-15(20)10-8-14/h2-10,16H,11-12H2,1H3,(H,21,24)(H,22,23)
InChIKeyDXKDCEYCTDGERG-UHFFFAOYSA-N
MW419.28 g/mol
LogP2.08
Rot. Bonds7

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

methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 4267186) has the molecular formula C19H19BrN2O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
PubChem CID4267186
Molecular FormulaC19H19BrN2O4
Molecular Weight419.28 g/mol
Exact Mass418.05
IUPAC Namemethyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2O4/c1-26-19(25)16(11-13-5-3-2-4-6-13)22-17(23)12-21-18(24)14-7-9-15(20)10-8-14/h2-10,16H,11-12H2,1H3,(H,21,24)(H,22,23)
InChIKeyDXKDCEYCTDGERG-UHFFFAOYSA-N
XLogP2.08
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate (CID 4267186) is methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is DXKDCEYCTDGERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4/c1-26-19(25)16(11-13-5-3-2-4-6-13)22-17(23)12-21-18(24)14-7-9-15(20)10-8-14/h2-10,16H,11-12H2,1H3,(H,21,24)(H,22,23).
What are the key properties of methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate?
methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 419.28 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 4267186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).