methyl (2S)-2-[(4-bromo-2-thiophen-2-ylbenzoyl)amino]-3-phenylpropanoate

C21H18BrNO3S — CID 59949377

IUPACmethyl (2S)-2-[(4-bromo-2-thiophen-2-ylbenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1-c1cccs1
InChIInChI=1S/C21H18BrNO3S/c1-26-21(25)18(12-14-6-3-2-4-7-14)23-20(24)16-10-9-15(22)13-17(16)19-8-5-11-27-19/h2-11,13,18H,12H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyQWQGONUJFPAXGV-SFHVURJKSA-N
MW444.35 g/mol
LogP4.69
Rot. Bonds6

About methyl (2S)-2-[(4-bromo-2-thiophen-2-ylbenzoyl)amino]-3-phenylpropanoate

methyl (2S)-2-[(4-bromo-2-thiophen-2-ylbenzoyl)amino]-3-phenylpropanoate (PubChem CID 59949377) has the molecular formula C21H18BrNO3S and a molecular weight of 444.35 g/mol. Its IUPAC name is methyl (2S)-2-[(4-bromo-2-thiophen-2-ylbenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-bromo-2-thiophen-2-ylbenzoyl)amino]-3-phenylpropanoate
PubChem CID59949377
Molecular FormulaC21H18BrNO3S
Molecular Weight444.35 g/mol
Exact Mass443.02
IUPAC Namemethyl (2S)-2-[(4-bromo-2-thiophen-2-ylbenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1-c1cccs1
InChIInChI=1S/C21H18BrNO3S/c1-26-21(25)18(12-14-6-3-2-4-7-14)23-20(24)16-10-9-15(22)13-17(16)19-8-5-11-27-19/h2-11,13,18H,12H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyQWQGONUJFPAXGV-SFHVURJKSA-N
XLogP4.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-[(4-bromo-2-phenylbenzoyl)amino]-3-phenylpropanoate
CID 90805913
methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate
CID 17177987
methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
CID 20624242
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate
CID 45370251
methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
CID 2079908
methyl (2S)-3-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]propanoate
CID 110192016
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
CID 59949188
methyl (2S)-2-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoate
CID 58717842
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-bromo-2-thiophen-2-ylbenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(4-bromo-2-thiophen-2-ylbenzoyl)amino]-3-phenylpropanoate (CID 59949377) is methyl (2S)-2-[(4-bromo-2-thiophen-2-ylbenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(4-bromo-2-thiophen-2-ylbenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(4-bromo-2-thiophen-2-ylbenzoyl)amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1-c1cccs1.
What is the InChIKey of methyl (2S)-2-[(4-bromo-2-thiophen-2-ylbenzoyl)amino]-3-phenylpropanoate?
The InChIKey is QWQGONUJFPAXGV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18BrNO3S/c1-26-21(25)18(12-14-6-3-2-4-7-14)23-20(24)16-10-9-15(22)13-17(16)19-8-5-11-27-19/h2-11,13,18H,12H2,1H3,(H,23,24)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-bromo-2-thiophen-2-ylbenzoyl)amino]-3-phenylpropanoate?
methyl (2S)-2-[(4-bromo-2-thiophen-2-ylbenzoyl)amino]-3-phenylpropanoate has a molecular weight of 444.35 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-bromo-2-thiophen-2-ylbenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 59949377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).