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

C15H18FN5O3 — CID 42652578

IUPACmethyl (2S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate
SMILESCCC(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-NCWAPJAISA-N
MW335.34 g/mol
LogP1.12
Rot. Bonds6

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

methyl (2S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate (PubChem CID 42652578) has the molecular formula C15H18FN5O3 and a molecular weight of 335.34 g/mol. Its IUPAC name is methyl (2S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate
PubChem CID42652578
Molecular FormulaC15H18FN5O3
Molecular Weight335.34 g/mol
Exact Mass335.14
IUPAC Namemethyl (2S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate
SMILESCCC(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-NCWAPJAISA-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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate (CID 42652578) is methyl (2S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate is CCC(C)[C@H](NC(=O)c1ccc(F)cc1-n1cnnn1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate?
The InChIKey is BDKHJQNILLBFIS-NCWAPJAISA-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 (2S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate?
methyl (2S)-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 (2S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 42652578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).