methyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate

C14H17BrFNO3 — CID 122158474

IUPACmethyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(F)cc1Br)C(=O)OC
InChIInChI=1S/C14H17BrFNO3/c1-4-8(2)12(14(19)20-3)17-13(18)10-6-5-9(16)7-11(10)15/h5-8,12H,4H2,1-3H3,(H,17,18)/t8-,12-/m0/s1
InChIKeyWFXWAHCFRXURKH-UFBFGSQYSA-N
MW346.20 g/mol
LogP2.91
Rot. Bonds5

About methyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate

methyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate (PubChem CID 122158474) has the molecular formula C14H17BrFNO3 and a molecular weight of 346.20 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate
PubChem CID122158474
Molecular FormulaC14H17BrFNO3
Molecular Weight346.20 g/mol
Exact Mass345.04
IUPAC Namemethyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(F)cc1Br)C(=O)OC
InChIInChI=1S/C14H17BrFNO3/c1-4-8(2)12(14(19)20-3)17-13(18)10-6-5-9(16)7-11(10)15/h5-8,12H,4H2,1-3H3,(H,17,18)/t8-,12-/m0/s1
InChIKeyWFXWAHCFRXURKH-UFBFGSQYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate
CID 61141421
ethyl 2-[(2-bromo-4-fluorobenzoyl)amino]propanoate
CID 61498783
(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 61173591
methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate
CID 103706697
methyl 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methylpentanoate
CID 104578657
methyl (2R,3S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate
CID 96565035
methyl 2-[(2-fluorobenzoyl)amino]-3-methylpentanoate
CID 60645470
2-[(2-bromo-4-fluorobenzoyl)amino]propanoic acid
CID 16778204
2-bromo-4-fluoro-N-(2-methylbutyl)benzamide
CID 62693317
2-bromo-N-[1-(4-bromophenyl)propyl]-4-fluorobenzamide
CID 60666299
2-bromo-4-fluoro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 51206303
2-bromo-4-fluorobenzohydrazide
CID 16780865

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate (CID 122158474) is methyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)c1ccc(F)cc1Br)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate?
The InChIKey is WFXWAHCFRXURKH-UFBFGSQYSA-N. The full InChI is InChI=1S/C14H17BrFNO3/c1-4-8(2)12(14(19)20-3)17-13(18)10-6-5-9(16)7-11(10)15/h5-8,12H,4H2,1-3H3,(H,17,18)/t8-,12-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate?
methyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate has a molecular weight of 346.20 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate is sourced from PubChem (CID 122158474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).