[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium

C21H26F2N3O3+ — CID 8720424

IUPAC[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
SMILESCC[C@H](C)NC(=O)NC(=O)C[NH2+][C@@H](c1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H25F2N3O3/c1-3-14(2)25-21(28)26-18(27)13-24-19(15-7-5-4-6-8-15)16-9-11-17(12-10-16)29-20(22)23/h4-12,14,19-20,24H,3,13H2,1-2H3,(H2,25,26,27,28)/p+1/t14-,19-/m0/s1
InChIKeyFJDASAFUEZVCIO-LIRRHRJNSA-O
MW406.45 g/mol
LogP2.57
Rot. Bonds9

About [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium

[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium (PubChem CID 8720424) has the molecular formula C21H26F2N3O3+ and a molecular weight of 406.45 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
PubChem CID8720424
Molecular FormulaC21H26F2N3O3+
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
SMILESCC[C@H](C)NC(=O)NC(=O)C[NH2+][C@@H](c1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H25F2N3O3/c1-3-14(2)25-21(28)26-18(27)13-24-19(15-7-5-4-6-8-15)16-9-11-17(12-10-16)29-20(22)23/h4-12,14,19-20,24H,3,13H2,1-2H3,(H2,25,26,27,28)/p+1/t14-,19-/m0/s1
InChIKeyFJDASAFUEZVCIO-LIRRHRJNSA-O
XLogP2.57
TPSA84.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium with MolForge

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Related Compounds

[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 8720398
[2-(butylcarbamoylamino)-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
CID 8830996
N-[[(2R)-butan-2-yl]carbamoyl]-2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide
CID 8720427
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8897926
benzhydryl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 8545371
benzhydryl-[2-(ethylcarbamoylamino)-2-oxoethyl]azanium
CID 8545445
[(R)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-(phenylcarbamoylamino)ethyl]azanium
CID 8641149
[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]azanium
CID 8830749
[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]azanium
CID 8830727
benzhydryl-[2-(tert-butylcarbamoylamino)-2-oxoethyl]azanium
CID 8000618
[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 8720126
2-(benzhydrylamino)-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 8545632

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium?
The IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium (CID 8720424) is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium?
The canonical SMILES for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium is CC[C@H](C)NC(=O)NC(=O)C[NH2+][C@@H](c1ccccc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium?
The InChIKey is FJDASAFUEZVCIO-LIRRHRJNSA-O. The full InChI is InChI=1S/C21H25F2N3O3/c1-3-14(2)25-21(28)26-18(27)13-24-19(15-7-5-4-6-8-15)16-9-11-17(12-10-16)29-20(22)23/h4-12,14,19-20,24H,3,13H2,1-2H3,(H2,25,26,27,28)/p+1/t14-,19-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium?
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium has a molecular weight of 406.45 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium is sourced from PubChem (CID 8720424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).