methyl (2R,3S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate

C15H18FN5O3 — CID 96565035

IUPACmethyl (2R,3S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)c1ccc(F)cc1-n1cnnn1)C(=O)OC
InChIInChI=1S/C15H18FN5O3/c1-4-9(2)13(15(23)24-3)18-14(22)11-6-5-10(16)7-12(11)21-8-17-19-20-21/h5-9,13H,4H2,1-3H3,(H,18,22)/t9-,13+/m0/s1
InChIKeyBDKHJQNILLBFIS-TVQRCGJNSA-N
MW335.34 g/mol
LogP1.12
Rot. Bonds6

About methyl (2R,3S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate

methyl (2R,3S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate (PubChem CID 96565035) has the molecular formula C15H18FN5O3 and a molecular weight of 335.34 g/mol. Its IUPAC name is methyl (2R,3S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate
PubChem CID96565035
Molecular FormulaC15H18FN5O3
Molecular Weight335.34 g/mol
Exact Mass335.14
IUPAC Namemethyl (2R,3S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)c1ccc(F)cc1-n1cnnn1)C(=O)OC
InChIInChI=1S/C15H18FN5O3/c1-4-9(2)13(15(23)24-3)18-14(22)11-6-5-10(16)7-12(11)21-8-17-19-20-21/h5-9,13H,4H2,1-3H3,(H,18,22)/t9-,13+/m0/s1
InChIKeyBDKHJQNILLBFIS-TVQRCGJNSA-N
XLogP1.12
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

methyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate
CID 122158474
methyl 3-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]propanoate
CID 29139683
methyl (2S)-2-[[5-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate
CID 42580732
4-fluoro-N-(4-propan-2-ylphenyl)-2-(tetrazol-1-yl)benzamide
CID 42568845
5-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(tetrazol-1-yl)benzamide
CID 29131110
methyl 2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-methylpentanoate
CID 78868120
N-[1-(2,4-difluorophenyl)ethyl]-2-(tetrazol-1-yl)benzamide
CID 51150347
methyl 2-[(2-fluorobenzoyl)amino]-3-methylpentanoate
CID 60645470
methyl 2-[[5-fluoro-2-(tetrazol-1-yl)benzoyl]amino]acetate
CID 29140117
3-methyl-2-[[3-(tetrazol-1-yl)thiophene-2-carbonyl]amino]pentanoic acid
CID 43356470
N-(1-methoxypropan-2-yl)-2-(tetrazol-1-yl)benzamide
CID 46642572
4-fluoro-N-[2-(4-hydroxyphenyl)ethyl]-2-(tetrazol-1-yl)benzamide
CID 29131778

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2R,3S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate (CID 96565035) is methyl (2R,3S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2R,3S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2R,3S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate is CC[C@H](C)[C@@H](NC(=O)c1ccc(F)cc1-n1cnnn1)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate?
The InChIKey is BDKHJQNILLBFIS-TVQRCGJNSA-N. The full InChI is InChI=1S/C15H18FN5O3/c1-4-9(2)13(15(23)24-3)18-14(22)11-6-5-10(16)7-12(11)21-8-17-19-20-21/h5-9,13H,4H2,1-3H3,(H,18,22)/t9-,13+/m0/s1.
What are the key properties of methyl (2R,3S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate?
methyl (2R,3S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate has a molecular weight of 335.34 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 96565035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).