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

C21H30FN3O5 — CID 11546325

IUPACbenzyl N-[(2S)-1-[[(3S)-6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)CF
InChIInChI=1S/C21H30FN3O5/c1-14(2)19(24-21(29)30-13-15-8-6-5-7-9-15)20(28)23-16(17(26)12-22)10-11-18(27)25(3)4/h5-9,14,16,19H,10-13H2,1-4H3,(H,23,28)(H,24,29)/t16-,19-/m0/s1
InChIKeyCAZMERAZKBCKSZ-LPHOPBHVSA-N
MW423.49 g/mol
LogP1.83
Rot. Bonds11

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

benzyl N-[(2S)-1-[[(3S)-6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 11546325) has the molecular formula C21H30FN3O5 and a molecular weight of 423.49 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(3S)-6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(3S)-6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID11546325
Molecular FormulaC21H30FN3O5
Molecular Weight423.49 g/mol
Exact Mass423.22
IUPAC Namebenzyl N-[(2S)-1-[[(3S)-6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)CF
InChIInChI=1S/C21H30FN3O5/c1-14(2)19(24-21(29)30-13-15-8-6-5-7-9-15)20(28)23-16(17(26)12-22)10-11-18(27)25(3)4/h5-9,14,16,19H,10-13H2,1-4H3,(H,23,28)(H,24,29)/t16-,19-/m0/s1
InChIKeyCAZMERAZKBCKSZ-LPHOPBHVSA-N
XLogP1.83
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(3S)-6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(3S)-6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 11546325) is benzyl N-[(2S)-1-[[(3S)-6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(3S)-6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(3S)-6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)CF.
What is the InChIKey of benzyl N-[(2S)-1-[[(3S)-6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CAZMERAZKBCKSZ-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H30FN3O5/c1-14(2)19(24-21(29)30-13-15-8-6-5-7-9-15)20(28)23-16(17(26)12-22)10-11-18(27)25(3)4/h5-9,14,16,19H,10-13H2,1-4H3,(H,23,28)(H,24,29)/t16-,19-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(3S)-6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(3S)-6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 423.49 g/mol, XLogP of 1.83, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(3S)-6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11546325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).