methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate

C18H16BrN5O3 — CID 45370251

IUPACmethyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Br)ccc1-n1cnnn1
InChIInChI=1S/C18H16BrN5O3/c1-27-18(26)15(9-12-5-3-2-4-6-12)21-17(25)14-10-13(19)7-8-16(14)24-11-20-22-23-24/h2-8,10-11,15H,9H2,1H3,(H,21,25)
InChIKeyROBMOHQAMQAAJO-UHFFFAOYSA-N
MW430.26 g/mol
LogP1.94
Rot. Bonds6

About methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate

methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate (PubChem CID 45370251) has the molecular formula C18H16BrN5O3 and a molecular weight of 430.26 g/mol. Its IUPAC name is methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate
PubChem CID45370251
Molecular FormulaC18H16BrN5O3
Molecular Weight430.26 g/mol
Exact Mass429.04
IUPAC Namemethyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Br)ccc1-n1cnnn1
InChIInChI=1S/C18H16BrN5O3/c1-27-18(26)15(9-12-5-3-2-4-6-12)21-17(25)14-10-13(19)7-8-16(14)24-11-20-22-23-24/h2-8,10-11,15H,9H2,1H3,(H,21,25)
InChIKeyROBMOHQAMQAAJO-UHFFFAOYSA-N
XLogP1.94
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-[[5-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate
CID 42580732
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-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-2-[4-(2,2-difluoroethoxy)phenyl]acetate
CID 166320683
ethyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 29139681
methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
CID 2079908
N-(1-methoxypropan-2-yl)-2-(tetrazol-1-yl)benzamide
CID 46642572
5-chloro-N-[(2S)-4-phenylbutan-2-yl]-2-(tetrazol-1-yl)benzamide
CID 39894608
methyl (2S)-2-[(4-bromo-2-thiophen-2-ylbenzoyl)amino]-3-phenylpropanoate
CID 59949377
5-bromo-N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(tetrazol-1-yl)benzamide
CID 118985913
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
CID 20624242

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate (CID 45370251) is methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)c1cc(Br)ccc1-n1cnnn1.
What is the InChIKey of methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate?
The InChIKey is ROBMOHQAMQAAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O3/c1-27-18(26)15(9-12-5-3-2-4-6-12)21-17(25)14-10-13(19)7-8-16(14)24-11-20-22-23-24/h2-8,10-11,15H,9H2,1H3,(H,21,25).
What are the key properties of methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate?
methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate has a molecular weight of 430.26 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 45370251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).