(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

C67H88F6N4O18 — CID 123649392

IUPAC(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
SMILESCNCCCC[C@H](CC(=O)OCc1ccccc1)C(=O)O.COC(=O)C(CCCCN(C)C(=O)C(F)(F)F)CC(=O)OCc1ccccc1.NCCCC[C@H](CC(=O)OCc1ccccc1)C(=O)O.O=C(C[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H24F3NO5.C17H20F3NO5.C16H23NO4.C15H21NO4/c1-23(18(26)19(20,21)22)11-7-6-10-15(17(25)27-2)12-16(24)28-13-14-8-4-3-5-9-14;18-17(19,20)16(25)21-9-5-4-8-13(15(23)24)10-14(22)26-11-12-6-2-1-3-7-12;1-17-10-6-5-9-14(16(19)20)11-15(18)21-12-13-7-3-2-4-8-13;16-9-5-4-8-13(15(18)19)10-14(17)20-11-12-6-2-1-3-7-12/h3-5,8-9,15H,6-7,10-13H2,1-2H3;1-3,6-7,13H,4-5,8-11H2,(H,21,25)(H,23,24);2-4,7-8,14,17H,5-6,9-12H2,1H3,(H,19,20);1-3,6-7,13H,4-5,8-11,16H2,(H,18,19)/t;13-;14-;13-/m.111/s1
InChIKeyBGKSJVABEHEDGY-PDDFASRGSA-N
MW1351.44 g/mol
LogP9.93
Rot. Bonds39

About (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

(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 (PubChem CID 123649392) has the molecular formula C67H88F6N4O18 and a molecular weight of 1351.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123649392
Molecular FormulaC67H88F6N4O18
Molecular Weight1351.44 g/mol
Exact Mass1350.60
IUPAC Name(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
SMILESCNCCCC[C@H](CC(=O)OCc1ccccc1)C(=O)O.COC(=O)C(CCCCN(C)C(=O)C(F)(F)F)CC(=O)OCc1ccccc1.NCCCC[C@H](CC(=O)OCc1ccccc1)C(=O)O.O=C(C[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H24F3NO5.C17H20F3NO5.C16H23NO4.C15H21NO4/c1-23(18(26)19(20,21)22)11-7-6-10-15(17(25)27-2)12-16(24)28-13-14-8-4-3-5-9-14;18-17(19,20)16(25)21-9-5-4-8-13(15(23)24)10-14(22)26-11-12-6-2-1-3-7-12;1-17-10-6-5-9-14(16(19)20)11-15(18)21-12-13-7-3-2-4-8-13;16-9-5-4-8-13(15(18)19)10-14(17)20-11-12-6-2-1-3-7-12/h3-5,8-9,15H,6-7,10-13H2,1-2H3;1-3,6-7,13H,4-5,8-11H2,(H,21,25)(H,23,24);2-4,7-8,14,17H,5-6,9-12H2,1H3,(H,19,20);1-3,6-7,13H,4-5,8-11,16H2,(H,18,19)/t;13-;14-;13-/m.111/s1
InChIKeyBGKSJVABEHEDGY-PDDFASRGSA-N
XLogP9.93
TPSA330.86 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds39
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001351.44
LogP ≤ 59.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

methyl-[(2R)-4-[phenylmethoxycarbonyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid
CID 21308379
(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 141479934
(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 139503103
benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 86612160
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
benzyl 6-(2,6-diaminohexanoylamino)hexanoate
CID 123609901
benzyl 2-[6-(methylamino)hexyl-(2-oxo-2-phenylmethoxyethyl)amino]acetate
CID 59502420
(2S)-2-amino-4-(phenylmethoxycarbonylamino)butanoic acid;methyl (2S)-4-amino-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 91301215
methyl (2S)-2-ethyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 58058033
(2R)-2-[2-[(4-tert-butylphenyl)methoxy]-2-oxoethyl]-6-(prop-2-enoylamino)hexanoic acid
CID 160592192
(2S)-6-amino-2-[[(2R)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 25160329
4-O-benzyl 1-O-methyl (2R)-2-(2-diethoxyphosphorylethyl)butanedioate
CID 58153516

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNCCCC[C@H](CC(=O)OCc1ccccc1)C(=O)O.COC(=O)C(CCCCN(C)C(=O)C(F)(F)F)CC(=O)OCc1ccccc1.NCCCC[C@H](CC(=O)OCc1ccccc1)C(=O)O.O=C(C[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O)OCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is BGKSJVABEHEDGY-PDDFASRGSA-N. The full InChI is InChI=1S/C19H24F3NO5.C17H20F3NO5.C16H23NO4.C15H21NO4/c1-23(18(26)19(20,21)22)11-7-6-10-15(17(25)27-2)12-16(24)28-13-14-8-4-3-5-9-14;18-17(19,20)16(25)21-9-5-4-8-13(15(23)24)10-14(22)26-11-12-6-2-1-3-7-12;1-17-10-6-5-9-14(16(19)20)11-15(18)21-12-13-7-3-2-4-8-13;16-9-5-4-8-13(15(18)19)10-14(17)20-11-12-6-2-1-3-7-12/h3-5,8-9,15H,6-7,10-13H2,1-2H3;1-3,6-7,13H,4-5,8-11H2,(H,21,25)(H,23,24);2-4,7-8,14,17H,5-6,9-12H2,1H3,(H,19,20);1-3,6-7,13H,4-5,8-11,16H2,(H,18,19)/t;13-;14-;13-/m.111/s1.
What are the key properties of (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?
(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 has a molecular weight of 1351.44 g/mol, XLogP of 9.93, 39 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123649392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).