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

C19H19BrN2O4 — CID 2079908

IUPACmethyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](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)/t16-/m0/s1
InChIKeyDXKDCEYCTDGERG-INIZCTEOSA-N
MW419.28 g/mol
LogP2.08
Rot. Bonds7

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

methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 2079908) has the molecular formula C19H19BrN2O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
PubChem CID2079908
Molecular FormulaC19H19BrN2O4
Molecular Weight419.28 g/mol
Exact Mass418.05
IUPAC Namemethyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](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)/t16-/m0/s1
InChIKeyDXKDCEYCTDGERG-INIZCTEOSA-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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Related Compounds

methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate
CID 3256543
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 6914726
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
methyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate
CID 123945198
methyl (2R)-2-[(4-bromo-2-phenylbenzoyl)amino]-3-phenylpropanoate
CID 90805913
4-bromo-N-[2-(methoxyamino)-2-oxoethyl]benzamide
CID 60701326
methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate
CID 27228197
methyl (2R)-2-[[2-[(2R)-2-benzamidopropanoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 39968914
(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]pentanoic acid
CID 107563658
methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate
CID 38031742

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate (CID 2079908) is methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is DXKDCEYCTDGERG-INIZCTEOSA-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)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate?
methyl (2S)-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 (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 2079908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).