benzyl N-[(2S)-1-[(1-fluoro-2,6-dioxohexan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C20H27FN2O5 — CID 89202036

IUPACbenzyl N-[(2S)-1-[(1-fluoro-2,6-dioxohexan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CCC=O)C(=O)CF
InChIInChI=1S/C20H27FN2O5/c1-14(2)11-17(19(26)22-16(9-6-10-24)18(25)12-21)23-20(27)28-13-15-7-4-3-5-8-15/h3-5,7-8,10,14,16-17H,6,9,11-13H2,1-2H3,(H,22,26)(H,23,27)/t16?,17-/m0/s1
InChIKeyLGBMKYNJNLRYFE-DJNXLDHESA-N
MW394.44 g/mol
LogP2.33
Rot. Bonds12

About benzyl N-[(2S)-1-[(1-fluoro-2,6-dioxohexan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[(1-fluoro-2,6-dioxohexan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 89202036) has the molecular formula C20H27FN2O5 and a molecular weight of 394.44 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(1-fluoro-2,6-dioxohexan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(1-fluoro-2,6-dioxohexan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID89202036
Molecular FormulaC20H27FN2O5
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Namebenzyl N-[(2S)-1-[(1-fluoro-2,6-dioxohexan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CCC=O)C(=O)CF
InChIInChI=1S/C20H27FN2O5/c1-14(2)11-17(19(26)22-16(9-6-10-24)18(25)12-21)23-20(27)28-13-15-7-4-3-5-8-15/h3-5,7-8,10,14,16-17H,6,9,11-13H2,1-2H3,(H,22,26)(H,23,27)/t16?,17-/m0/s1
InChIKeyLGBMKYNJNLRYFE-DJNXLDHESA-N
XLogP2.33
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[(1-fluoro-2,6-dioxohexan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-[(2R)-4-methyl-1-[[(2S)-4-methyl-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 45104083
benzyl N-[(4S)-8-[[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamate
CID 158939822
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 59117854
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(1-oxopentan-2-ylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 53230012
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 44566009
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10346223
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(1-fluoro-2,6-dioxohexan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(1-fluoro-2,6-dioxohexan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 89202036) is benzyl N-[(2S)-1-[(1-fluoro-2,6-dioxohexan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(1-fluoro-2,6-dioxohexan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(1-fluoro-2,6-dioxohexan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CCC=O)C(=O)CF.
What is the InChIKey of benzyl N-[(2S)-1-[(1-fluoro-2,6-dioxohexan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is LGBMKYNJNLRYFE-DJNXLDHESA-N. The full InChI is InChI=1S/C20H27FN2O5/c1-14(2)11-17(19(26)22-16(9-6-10-24)18(25)12-21)23-20(27)28-13-15-7-4-3-5-8-15/h3-5,7-8,10,14,16-17H,6,9,11-13H2,1-2H3,(H,22,26)(H,23,27)/t16?,17-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(1-fluoro-2,6-dioxohexan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[(1-fluoro-2,6-dioxohexan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 394.44 g/mol, XLogP of 2.33, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(1-fluoro-2,6-dioxohexan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 89202036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).