benzyl-[(2S)-3-methyl-1-oxo-1-[[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]butan-2-yl]carbamic acid

C19H27F3N2O4 — CID 57373142

IUPACbenzyl-[(2S)-3-methyl-1-oxo-1-[[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]butan-2-yl]carbamic acid
SMILESCC(C)[C@@H](NC(=O)[C@H](C(C)C)N(Cc1ccccc1)C(=O)O)[C@H](O)C(F)(F)F
InChIInChI=1S/C19H27F3N2O4/c1-11(2)14(16(25)19(20,21)22)23-17(26)15(12(3)4)24(18(27)28)10-13-8-6-5-7-9-13/h5-9,11-12,14-16,25H,10H2,1-4H3,(H,23,26)(H,27,28)/t14-,15+,16+/m1/s1
InChIKeyMFLTZIOUGJILTO-PMPSAXMXSA-N
MW404.43 g/mol
LogP3.26
Rot. Bonds8

About benzyl-[(2S)-3-methyl-1-oxo-1-[[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]butan-2-yl]carbamic acid

benzyl-[(2S)-3-methyl-1-oxo-1-[[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]butan-2-yl]carbamic acid (PubChem CID 57373142) has the molecular formula C19H27F3N2O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is benzyl-[(2S)-3-methyl-1-oxo-1-[[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2S)-3-methyl-1-oxo-1-[[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]butan-2-yl]carbamic acid
PubChem CID57373142
Molecular FormulaC19H27F3N2O4
Molecular Weight404.43 g/mol
Exact Mass404.19
IUPAC Namebenzyl-[(2S)-3-methyl-1-oxo-1-[[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]butan-2-yl]carbamic acid
SMILESCC(C)[C@@H](NC(=O)[C@H](C(C)C)N(Cc1ccccc1)C(=O)O)[C@H](O)C(F)(F)F
InChIInChI=1S/C19H27F3N2O4/c1-11(2)14(16(25)19(20,21)22)23-17(26)15(12(3)4)24(18(27)28)10-13-8-6-5-7-9-13/h5-9,11-12,14-16,25H,10H2,1-4H3,(H,23,26)(H,27,28)/t14-,15+,16+/m1/s1
InChIKeyMFLTZIOUGJILTO-PMPSAXMXSA-N
XLogP3.26
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate
CID 98010092
N-benzyl-N-propan-2-yl-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 167757145
benzyl-[(2S)-1-[[(1S)-1-[1-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxypiperidin-4-yl]-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 57373152
benzyl(butan-2-yl)carbamic acid
CID 18954164
ethyl 2-[[2-[acetyl(benzyl)amino]-3-methylbutanoyl]amino]acetate
CID 10131750
benzyl-[(2S)-1-[[(2S)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 57373148
N-benzyl-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57366604
N-benzyl-N-(1-hydroxyethyl)acetamide
CID 54542101
benzyl-[(2S,3S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 57366663
1,1-dibenzyl-3-propan-2-ylurea
CID 23988482
N-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid
CID 44889676
N-benzyl-N-[(2S,3R)-4-[[(2R)-2-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57366110

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-3-methyl-1-oxo-1-[[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]butan-2-yl]carbamic acid?
The IUPAC name of benzyl-[(2S)-3-methyl-1-oxo-1-[[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]butan-2-yl]carbamic acid (CID 57373142) is benzyl-[(2S)-3-methyl-1-oxo-1-[[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]butan-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[(2S)-3-methyl-1-oxo-1-[[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]butan-2-yl]carbamic acid?
The canonical SMILES for benzyl-[(2S)-3-methyl-1-oxo-1-[[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]butan-2-yl]carbamic acid is CC(C)[C@@H](NC(=O)[C@H](C(C)C)N(Cc1ccccc1)C(=O)O)[C@H](O)C(F)(F)F.
What is the InChIKey of benzyl-[(2S)-3-methyl-1-oxo-1-[[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]butan-2-yl]carbamic acid?
The InChIKey is MFLTZIOUGJILTO-PMPSAXMXSA-N. The full InChI is InChI=1S/C19H27F3N2O4/c1-11(2)14(16(25)19(20,21)22)23-17(26)15(12(3)4)24(18(27)28)10-13-8-6-5-7-9-13/h5-9,11-12,14-16,25H,10H2,1-4H3,(H,23,26)(H,27,28)/t14-,15+,16+/m1/s1.
What are the key properties of benzyl-[(2S)-3-methyl-1-oxo-1-[[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]butan-2-yl]carbamic acid?
benzyl-[(2S)-3-methyl-1-oxo-1-[[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]butan-2-yl]carbamic acid has a molecular weight of 404.43 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-3-methyl-1-oxo-1-[[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]butan-2-yl]carbamic acid is sourced from PubChem (CID 57373142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).