[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-(difluoromethoxy)benzoyl]amino]acetate

C16H19F2N3O6 — CID 7770946

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-(difluoromethoxy)benzoyl]amino]acetate
SMILESCC(C)[C@H](OC(=O)CNC(=O)c1ccccc1OC(F)F)C(=O)NC(N)=O
InChIInChI=1S/C16H19F2N3O6/c1-8(2)12(14(24)21-16(19)25)27-11(22)7-20-13(23)9-5-3-4-6-10(9)26-15(17)18/h3-6,8,12,15H,7H2,1-2H3,(H,20,23)(H3,19,21,24,25)/t12-/m0/s1
InChIKeyNROUGTUQUNQCJP-LBPRGKRZSA-N
MW387.34 g/mol
LogP0.78
Rot. Bonds8

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-(difluoromethoxy)benzoyl]amino]acetate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-(difluoromethoxy)benzoyl]amino]acetate (PubChem CID 7770946) has the molecular formula C16H19F2N3O6 and a molecular weight of 387.34 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-(difluoromethoxy)benzoyl]amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-(difluoromethoxy)benzoyl]amino]acetate
PubChem CID7770946
Molecular FormulaC16H19F2N3O6
Molecular Weight387.34 g/mol
Exact Mass387.12
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-(difluoromethoxy)benzoyl]amino]acetate
SMILESCC(C)[C@H](OC(=O)CNC(=O)c1ccccc1OC(F)F)C(=O)NC(N)=O
InChIInChI=1S/C16H19F2N3O6/c1-8(2)12(14(24)21-16(19)25)27-11(22)7-20-13(23)9-5-3-4-6-10(9)26-15(17)18/h3-6,8,12,15H,7H2,1-2H3,(H,20,23)(H3,19,21,24,25)/t12-/m0/s1
InChIKeyNROUGTUQUNQCJP-LBPRGKRZSA-N
XLogP0.78
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 46789289
2-[[[2-(difluoromethoxy)benzoyl]amino]methyl]-3-methylbutanoic acid
CID 65220322
2-(difluoromethoxy)-N-ethylbenzamide
CID 60644731
N-(2-amino-2-methylpropyl)-2-(difluoromethoxy)benzamide
CID 81482649
2-(difluoromethoxy)-N-propylbenzamide
CID 60654909
N-(2-bromo-3-methylbutyl)-2-(difluoromethoxy)benzamide
CID 113492971
2-(difluoromethoxy)-N-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzamide
CID 7964326
2-(difluoromethoxy)-N-[2-oxo-2-(1-phenylethylamino)ethyl]benzamide
CID 78583452
[2-(2-methoxyanilino)-2-oxoethyl] 2-[[2-(difluoromethoxy)benzoyl]amino]acetate
CID 7771051
N-(4-bromopentyl)-2-(difluoromethoxy)benzamide
CID 106130417
N-(2-amino-4-methylpentyl)-2-(difluoromethoxy)benzamide
CID 107158740
N-(4-amino-2-methylbutyl)-2-(difluoromethoxy)benzamide
CID 66091129

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-(difluoromethoxy)benzoyl]amino]acetate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-(difluoromethoxy)benzoyl]amino]acetate (CID 7770946) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-(difluoromethoxy)benzoyl]amino]acetate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-(difluoromethoxy)benzoyl]amino]acetate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-(difluoromethoxy)benzoyl]amino]acetate is CC(C)[C@H](OC(=O)CNC(=O)c1ccccc1OC(F)F)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-(difluoromethoxy)benzoyl]amino]acetate?
The InChIKey is NROUGTUQUNQCJP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19F2N3O6/c1-8(2)12(14(24)21-16(19)25)27-11(22)7-20-13(23)9-5-3-4-6-10(9)26-15(17)18/h3-6,8,12,15H,7H2,1-2H3,(H,20,23)(H3,19,21,24,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-(difluoromethoxy)benzoyl]amino]acetate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-(difluoromethoxy)benzoyl]amino]acetate has a molecular weight of 387.34 g/mol, XLogP of 0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-(difluoromethoxy)benzoyl]amino]acetate is sourced from PubChem (CID 7770946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).