benzyl (2R)-2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoate

C20H21ClF2N2O4 — CID 139384600

IUPACbenzyl (2R)-2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoate
SMILESCC[C@@](C)(NC(=O)Nc1ccc(OC(F)F)c(Cl)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H21ClF2N2O4/c1-3-20(2,17(26)28-12-13-7-5-4-6-8-13)25-19(27)24-14-9-10-16(15(21)11-14)29-18(22)23/h4-11,18H,3,12H2,1-2H3,(H2,24,25,27)/t20-/m1/s1
InChIKeyNGGMZRHOXKPBBF-HXUWFJFHSA-N
MW426.85 g/mol
LogP4.97
Rot. Bonds8

About benzyl (2R)-2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoate

benzyl (2R)-2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoate (PubChem CID 139384600) has the molecular formula C20H21ClF2N2O4 and a molecular weight of 426.85 g/mol. Its IUPAC name is benzyl (2R)-2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoate
PubChem CID139384600
Molecular FormulaC20H21ClF2N2O4
Molecular Weight426.85 g/mol
Exact Mass426.12
IUPAC Namebenzyl (2R)-2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoate
SMILESCC[C@@](C)(NC(=O)Nc1ccc(OC(F)F)c(Cl)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H21ClF2N2O4/c1-3-20(2,17(26)28-12-13-7-5-4-6-8-13)25-19(27)24-14-9-10-16(15(21)11-14)29-18(22)23/h4-11,18H,3,12H2,1-2H3,(H2,24,25,27)/t20-/m1/s1
InChIKeyNGGMZRHOXKPBBF-HXUWFJFHSA-N
XLogP4.97
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.85
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl (2R)-2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-methylbutanamide
CID 79806067
(2S)-2-amino-N-[3-chloro-4-(difluoromethoxy)phenyl]pentanamide
CID 107569326
ethyl N-[3-chloro-4-(difluoromethoxy)phenyl]carbamate
CID 60637785
3-amino-N-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethylpropanamide;hydrochloride
CID 119676740
2-benzylsulfanyl-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 16527789
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3,4-dimethoxyphenyl)urea
CID 1297847
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-chlorophenyl)urea
CID 8002775
(2S)-2-amino-N-[3-chloro-4-(difluoromethoxy)phenyl]hexanamide
CID 103830934
(2S,3S)-2-amino-N-[3-chloro-4-(difluoromethoxy)phenyl]-3-methylpentanamide
CID 61260000
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-cyclohexylurea
CID 17269947
2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 4885557
N-[3-chloro-4-(difluoromethoxy)phenyl]-1-phenylcyclopropane-1-carboxamide
CID 8696473

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoate?
The IUPAC name of benzyl (2R)-2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoate (CID 139384600) is benzyl (2R)-2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoate.
What is the SMILES notation for benzyl (2R)-2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoate?
The canonical SMILES for benzyl (2R)-2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoate is CC[C@@](C)(NC(=O)Nc1ccc(OC(F)F)c(Cl)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoate?
The InChIKey is NGGMZRHOXKPBBF-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21ClF2N2O4/c1-3-20(2,17(26)28-12-13-7-5-4-6-8-13)25-19(27)24-14-9-10-16(15(21)11-14)29-18(22)23/h4-11,18H,3,12H2,1-2H3,(H2,24,25,27)/t20-/m1/s1.
What are the key properties of benzyl (2R)-2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoate?
benzyl (2R)-2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoate has a molecular weight of 426.85 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoate is sourced from PubChem (CID 139384600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).