benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate

C20H22F2N2O4 — CID 9273395

IUPACbenzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H22F2N2O4/c1-13(2)17(24-20(26)27-12-14-6-4-3-5-7-14)18(25)23-15-8-10-16(11-9-15)28-19(21)22/h3-11,13,17,19H,12H2,1-2H3,(H,23,25)(H,24,26)/t17-/m0/s1
InChIKeyDKTLXAHBQJWSBK-KRWDZBQOSA-N
MW392.40 g/mol
LogP4.18
Rot. Bonds8

About benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 9273395) has the molecular formula C20H22F2N2O4 and a molecular weight of 392.40 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID9273395
Molecular FormulaC20H22F2N2O4
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Namebenzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H22F2N2O4/c1-13(2)17(24-20(26)27-12-14-6-4-3-5-7-14)18(25)23-15-8-10-16(11-9-15)28-19(21)22/h3-11,13,17,19H,12H2,1-2H3,(H,23,25)(H,24,26)/t17-/m0/s1
InChIKeyDKTLXAHBQJWSBK-KRWDZBQOSA-N
XLogP4.18
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 119049690
benzyl N-[(2S)-3-methyl-1-oxo-1-(4-phenyldiazenylanilino)butan-2-yl]carbamate
CID 126005874
benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate
CID 34596309
benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 5025804
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 9209593
benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 9210795
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 9273395) is benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is DKTLXAHBQJWSBK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22F2N2O4/c1-13(2)17(24-20(26)27-12-14-6-4-3-5-7-14)18(25)23-15-8-10-16(11-9-15)28-19(21)22/h3-11,13,17,19H,12H2,1-2H3,(H,23,25)(H,24,26)/t17-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 392.40 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 9273395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).