benzyl N-[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3,3-difluoro-2-methyl-1-oxopropan-2-yl]carbamate

C18H25F2N3O4 — CID 102354507

IUPACbenzyl N-[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3,3-difluoro-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@@](C)(NC(=O)OCc1ccccc1)C(F)F)C(N)=O
InChIInChI=1S/C18H25F2N3O4/c1-11(2)9-13(14(21)24)22-16(25)18(3,15(19)20)23-17(26)27-10-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3,(H2,21,24)(H,22,25)(H,23,26)/t13-,18-/m0/s1
InChIKeyXPJLVXVSLKLBBA-UGSOOPFHSA-N
MW385.41 g/mol
LogP1.95
Rot. Bonds9

About benzyl N-[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3,3-difluoro-2-methyl-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3,3-difluoro-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 102354507) has the molecular formula C18H25F2N3O4 and a molecular weight of 385.41 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3,3-difluoro-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3,3-difluoro-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID102354507
Molecular FormulaC18H25F2N3O4
Molecular Weight385.41 g/mol
Exact Mass385.18
IUPAC Namebenzyl N-[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3,3-difluoro-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@@](C)(NC(=O)OCc1ccccc1)C(F)F)C(N)=O
InChIInChI=1S/C18H25F2N3O4/c1-11(2)9-13(14(21)24)22-16(25)18(3,15(19)20)23-17(26)27-10-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3,(H2,21,24)(H,22,25)(H,23,26)/t13-,18-/m0/s1
InChIKeyXPJLVXVSLKLBBA-UGSOOPFHSA-N
XLogP1.95
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate
CID 14404662
methyl 2-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoate
CID 102079912
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
CID 10962147
methyl 2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoate
CID 16723454
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
(4S)-5-amino-2-tert-butyl-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 172680802
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 102008398
benzyl (3R)-4-amino-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 70618534
benzyl N-[(2S)-1-[[1-amino-3-(2-hydroxyethylimino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 91483357
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3,3-difluoro-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3,3-difluoro-2-methyl-1-oxopropan-2-yl]carbamate (CID 102354507) is benzyl N-[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3,3-difluoro-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3,3-difluoro-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3,3-difluoro-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@@](C)(NC(=O)OCc1ccccc1)C(F)F)C(N)=O.
What is the InChIKey of benzyl N-[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3,3-difluoro-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is XPJLVXVSLKLBBA-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H25F2N3O4/c1-11(2)9-13(14(21)24)22-16(25)18(3,15(19)20)23-17(26)27-10-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3,(H2,21,24)(H,22,25)(H,23,26)/t13-,18-/m0/s1.
What are the key properties of benzyl N-[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3,3-difluoro-2-methyl-1-oxopropan-2-yl]carbamate?
benzyl N-[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3,3-difluoro-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 385.41 g/mol, XLogP of 1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3,3-difluoro-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 102354507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).