benzyl N-(1-amino-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl)carbamate

C16H22F2N2O4 — CID 14134893

IUPACbenzyl N-(1-amino-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl)carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(O)C(F)(F)C(N)=O
InChIInChI=1S/C16H22F2N2O4/c1-10(2)8-12(13(21)16(17,18)14(19)22)20-15(23)24-9-11-6-4-3-5-7-11/h3-7,10,12-13,21H,8-9H2,1-2H3,(H2,19,22)(H,20,23)
InChIKeyLTBOQUFZWDEXCI-UHFFFAOYSA-N
MW344.36 g/mol
LogP1.81
Rot. Bonds8

About benzyl N-(1-amino-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl)carbamate

benzyl N-(1-amino-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl)carbamate (PubChem CID 14134893) has the molecular formula C16H22F2N2O4 and a molecular weight of 344.36 g/mol. Its IUPAC name is benzyl N-(1-amino-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-amino-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl)carbamate
PubChem CID14134893
Molecular FormulaC16H22F2N2O4
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Namebenzyl N-(1-amino-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl)carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(O)C(F)(F)C(N)=O
InChIInChI=1S/C16H22F2N2O4/c1-10(2)8-12(13(21)16(17,18)14(19)22)20-15(23)24-9-11-6-4-3-5-7-11/h3-7,10,12-13,21H,8-9H2,1-2H3,(H2,19,22)(H,20,23)
InChIKeyLTBOQUFZWDEXCI-UHFFFAOYSA-N
XLogP1.81
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

IN2-(benzyloxycarbonyl)-N6-(tert-butoxycarbonyl)-L-lysine
CID 98765
Boc-Lys(Z)-OH
CID 2724765
Cbz-Val-Val-Sta(3xi,4xi)-OH
CID 44313645
Cbz-D-Val-Val-Sta(3xi,4xi)-OH
CID 44313646
3-hydroxy-4-[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]octanoic acid
CID 44313647
3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]octanoic acid
CID 44314128
Cbz-Hse(guanidino)-Val-Sta-NHEtPh.TFA
CID 127032622
Cbz-Val-Ser-Arg-CH2F
CID 126679453
(2R)-6-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid
CID 7269335
N-[(Benzyloxy)carbonyl]-L-Leucyl-N-[(2r,3s,4s)-1,3-Dihydroxy-2,6-Dimethylheptan-4-Yl]-L-Leucinamide
CID 117071989
{(S)-1-[(S)-1-((S)-2-Hydroxy-1-isobutyl-octylcarbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propyl}-carbamic acid benzyl ester
CID 10554303
benzyl N-[(4S,5R,6R,7R)-5,6-dihydroxy-2,8-dimethyl-7-(2-methylbutylcarbamoyl)nonan-4-yl]carbamate
CID 44294781

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-amino-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl)carbamate?
The IUPAC name of benzyl N-(1-amino-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl)carbamate (CID 14134893) is benzyl N-(1-amino-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl)carbamate.
What is the SMILES notation for benzyl N-(1-amino-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl)carbamate?
The canonical SMILES for benzyl N-(1-amino-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl)carbamate is CC(C)CC(NC(=O)OCc1ccccc1)C(O)C(F)(F)C(N)=O.
What is the InChIKey of benzyl N-(1-amino-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl)carbamate?
The InChIKey is LTBOQUFZWDEXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O4/c1-10(2)8-12(13(21)16(17,18)14(19)22)20-15(23)24-9-11-6-4-3-5-7-11/h3-7,10,12-13,21H,8-9H2,1-2H3,(H2,19,22)(H,20,23).
What are the key properties of benzyl N-(1-amino-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl)carbamate?
benzyl N-(1-amino-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl)carbamate has a molecular weight of 344.36 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-amino-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl)carbamate is sourced from PubChem (CID 14134893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).