methyl-[(2R)-4-[phenylmethoxycarbonyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid

C20H28F3N3O5 — CID 21308379

IUPACmethyl-[(2R)-4-[phenylmethoxycarbonyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid
SMILESC[C@H](CCN(CCCCNC(=O)C(F)(F)F)C(=O)OCc1ccccc1)N(C)C(=O)O
InChIInChI=1S/C20H28F3N3O5/c1-15(25(2)18(28)29)10-13-26(12-7-6-11-24-17(27)20(21,22)23)19(30)31-14-16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H,24,27)(H,28,29)/t15-/m1/s1
InChIKeyAABRZMZUYKJSIA-OAHLLOKOSA-N
MW447.45 g/mol
LogP3.47
Rot. Bonds11

About methyl-[(2R)-4-[phenylmethoxycarbonyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid

methyl-[(2R)-4-[phenylmethoxycarbonyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid (PubChem CID 21308379) has the molecular formula C20H28F3N3O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is methyl-[(2R)-4-[phenylmethoxycarbonyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Namemethyl-[(2R)-4-[phenylmethoxycarbonyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid
PubChem CID21308379
Molecular FormulaC20H28F3N3O5
Molecular Weight447.45 g/mol
Exact Mass447.20
IUPAC Namemethyl-[(2R)-4-[phenylmethoxycarbonyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid
SMILESC[C@H](CCN(CCCCNC(=O)C(F)(F)F)C(=O)OCc1ccccc1)N(C)C(=O)O
InChIInChI=1S/C20H28F3N3O5/c1-15(25(2)18(28)29)10-13-26(12-7-6-11-24-17(27)20(21,22)23)19(30)31-14-16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H,24,27)(H,28,29)/t15-/m1/s1
InChIKeyAABRZMZUYKJSIA-OAHLLOKOSA-N
XLogP3.47
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[benzyl(methyl)amino]propyl]-2,2,2-trifluoroacetamide
CID 62490939
benzyl N-[3-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propyl]-N-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]carbamate
CID 126626918
benzyl N-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamate
CID 10383504
butyl N-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]-N-[8-[(2,2,2-trifluoroacetyl)amino]octyl]carbamate
CID 162144801
hexyl N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-N-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]carbamate
CID 162211687
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid
CID 57011998
(2R)-6-amino-2-(2-oxo-2-phenylmethoxyethyl)hexanoic acid;4-O-benzyl 1-O-methyl (2R)-2-[4-[methyl-(2,2,2-trifluoroacetyl)amino]butyl]butanedioate;(2R)-6-(methylamino)-2-(2-oxo-2-phenylmethoxyethyl)hexanoic acid;(2R)-2-(2-oxo-2-phenylmethoxyethyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 123649392
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
tert-butyl N-[4-[[(2S)-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 70492707
methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate
CID 91071144
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 58757569

Frequently Asked Questions

What is the IUPAC name of methyl-[(2R)-4-[phenylmethoxycarbonyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid?
The IUPAC name of methyl-[(2R)-4-[phenylmethoxycarbonyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid (CID 21308379) is methyl-[(2R)-4-[phenylmethoxycarbonyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid.
What is the SMILES notation for methyl-[(2R)-4-[phenylmethoxycarbonyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid?
The canonical SMILES for methyl-[(2R)-4-[phenylmethoxycarbonyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid is C[C@H](CCN(CCCCNC(=O)C(F)(F)F)C(=O)OCc1ccccc1)N(C)C(=O)O.
What is the InChIKey of methyl-[(2R)-4-[phenylmethoxycarbonyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid?
The InChIKey is AABRZMZUYKJSIA-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H28F3N3O5/c1-15(25(2)18(28)29)10-13-26(12-7-6-11-24-17(27)20(21,22)23)19(30)31-14-16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H,24,27)(H,28,29)/t15-/m1/s1.
What are the key properties of methyl-[(2R)-4-[phenylmethoxycarbonyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid?
methyl-[(2R)-4-[phenylmethoxycarbonyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid has a molecular weight of 447.45 g/mol, XLogP of 3.47, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(2R)-4-[phenylmethoxycarbonyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid is sourced from PubChem (CID 21308379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).