methyl 2-amino-2-benzylhexanoate;methyl 2-amino-2-benzyl-3-phenylpropanoate;methyl 2-amino-2-(3-bromophenyl)hexanoate;methyl 2-amino-2-(5-bromo-3-pyridinyl)hexanoate;methyl 2-amino-5-methyl-2-(3-methylbutyl)hexanoate;methyl 2-amino-2-phenylhexanoate

C82H121Br2N7O12 — CID 158267957

IUPACmethyl 2-amino-2-benzylhexanoate;methyl 2-amino-2-benzyl-3-phenylpropanoate;methyl 2-amino-2-(3-bromophenyl)hexanoate;methyl 2-amino-2-(5-bromo-3-pyridinyl)hexanoate;methyl 2-amino-5-methyl-2-(3-methylbutyl)hexanoate;methyl 2-amino-2-phenylhexanoate
SMILESCCCCC(N)(C(=O)OC)c1cccc(Br)c1.CCCCC(N)(C(=O)OC)c1ccccc1.CCCCC(N)(C(=O)OC)c1cncc(Br)c1.CCCCC(N)(Cc1ccccc1)C(=O)OC.COC(=O)C(N)(CCC(C)C)CCC(C)C.COC(=O)C(N)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H19NO2.C14H21NO2.C13H18BrNO2.C13H19NO2.C13H27NO2.C12H17BrN2O2/c1-20-16(19)17(18,12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15;1-3-4-10-14(15,13(16)17-2)11-12-8-6-5-7-9-12;1-3-4-8-13(15,12(16)17-2)10-6-5-7-11(14)9-10;1-3-4-10-13(14,12(15)16-2)11-8-6-5-7-9-11;1-10(2)6-8-13(14,12(15)16-5)9-7-11(3)4;1-3-4-5-12(14,11(16)17-2)9-6-10(13)8-15-7-9/h2-11H,12-13,18H2,1H3;5-9H,3-4,10-11,15H2,1-2H3;5-7,9H,3-4,8,15H2,1-2H3;5-9H,3-4,10,14H2,1-2H3;10-11H,6-9,14H2,1-5H3;6-8H,3-5,14H2,1-2H3
InChIKeyGIRLXPVSNNIYJE-UHFFFAOYSA-N
MW1556.71 g/mol
LogP14.89
Rot. Bonds33

About methyl 2-amino-2-benzylhexanoate;methyl 2-amino-2-benzyl-3-phenylpropanoate;methyl 2-amino-2-(3-bromophenyl)hexanoate;methyl 2-amino-2-(5-bromo-3-pyridinyl)hexanoate;methyl 2-amino-5-methyl-2-(3-methylbutyl)hexanoate;methyl 2-amino-2-phenylhexanoate

methyl 2-amino-2-benzylhexanoate;methyl 2-amino-2-benzyl-3-phenylpropanoate;methyl 2-amino-2-(3-bromophenyl)hexanoate;methyl 2-amino-2-(5-bromo-3-pyridinyl)hexanoate;methyl 2-amino-5-methyl-2-(3-methylbutyl)hexanoate;methyl 2-amino-2-phenylhexanoate (PubChem CID 158267957) has the molecular formula C82H121Br2N7O12 and a molecular weight of 1556.71 g/mol. Its IUPAC name is methyl 2-amino-2-benzylhexanoate;methyl 2-amino-2-benzyl-3-phenylpropanoate;methyl 2-amino-2-(3-bromophenyl)hexanoate;methyl 2-amino-2-(5-bromo-3-pyridinyl)hexanoate;methyl 2-amino-5-methyl-2-(3-methylbutyl)hexanoate;methyl 2-amino-2-phenylhexanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-benzylhexanoate;methyl 2-amino-2-benzyl-3-phenylpropanoate;methyl 2-amino-2-(3-bromophenyl)hexanoate;methyl 2-amino-2-(5-bromo-3-pyridinyl)hexanoate;methyl 2-amino-5-methyl-2-(3-methylbutyl)hexanoate;methyl 2-amino-2-phenylhexanoate
PubChem CID158267957
Molecular FormulaC82H121Br2N7O12
Molecular Weight1556.71 g/mol
Exact Mass1553.74
IUPAC Namemethyl 2-amino-2-benzylhexanoate;methyl 2-amino-2-benzyl-3-phenylpropanoate;methyl 2-amino-2-(3-bromophenyl)hexanoate;methyl 2-amino-2-(5-bromo-3-pyridinyl)hexanoate;methyl 2-amino-5-methyl-2-(3-methylbutyl)hexanoate;methyl 2-amino-2-phenylhexanoate
SMILESCCCCC(N)(C(=O)OC)c1cccc(Br)c1.CCCCC(N)(C(=O)OC)c1ccccc1.CCCCC(N)(C(=O)OC)c1cncc(Br)c1.CCCCC(N)(Cc1ccccc1)C(=O)OC.COC(=O)C(N)(CCC(C)C)CCC(C)C.COC(=O)C(N)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H19NO2.C14H21NO2.C13H18BrNO2.C13H19NO2.C13H27NO2.C12H17BrN2O2/c1-20-16(19)17(18,12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15;1-3-4-10-14(15,13(16)17-2)11-12-8-6-5-7-9-12;1-3-4-8-13(15,12(16)17-2)10-6-5-7-11(14)9-10;1-3-4-10-13(14,12(15)16-2)11-8-6-5-7-9-11;1-10(2)6-8-13(14,12(15)16-5)9-7-11(3)4;1-3-4-5-12(14,11(16)17-2)9-6-10(13)8-15-7-9/h2-11H,12-13,18H2,1H3;5-9H,3-4,10-11,15H2,1-2H3;5-7,9H,3-4,8,15H2,1-2H3;5-9H,3-4,10,14H2,1-2H3;10-11H,6-9,14H2,1-5H3;6-8H,3-5,14H2,1-2H3
InChIKeyGIRLXPVSNNIYJE-UHFFFAOYSA-N
XLogP14.89
TPSA326.81 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds33
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001556.71
LogP ≤ 514.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze methyl 2-amino-2-benzylhexanoate;methyl 2-amino-2-benzyl-3-phenylpropanoate;methyl 2-amino-2-(3-bromophenyl)hexanoate;methyl 2-amino-2-(5-bromo-3-pyridinyl)hexanoate;methyl 2-amino-5-methyl-2-(3-methylbutyl)hexanoate;methyl 2-amino-2-phenylhexanoate with MolForge

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Related Compounds

methyl (2R)-2-amino-2-(5-bromo-3-pyridinyl)hexanoate
CID 51615677
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
methyl (2R)-2-amino-4-methyl-2-phenylpentanoate
CID 142371197
2-amino-2-benzylhexanamide
CID 174812463
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
methyl 2-amino-2-butylhexanoate;hydrochloride
CID 162216697
dipentyl 2-benzyl-2-(3-methylbutyl)propanedioate
CID 141391876
methyl (2R)-2-[(3-bromophenyl)methyl]-3-oxo-2-phenylpropanoate
CID 102502760
2-amino-2-[(4-bromophenyl)methyl]hexanoic acid
CID 175669821
2-(3-bromophenyl)-6-methylheptan-2-amine
CID 83158078
methyl 2-amino-4-(2-methylbutylsulfanyl)-2-phenylbutanoate
CID 107755976
methyl (2S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate
CID 66948674

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-benzylhexanoate;methyl 2-amino-2-benzyl-3-phenylpropanoate;methyl 2-amino-2-(3-bromophenyl)hexanoate;methyl 2-amino-2-(5-bromo-3-pyridinyl)hexanoate;methyl 2-amino-5-methyl-2-(3-methylbutyl)hexanoate;methyl 2-amino-2-phenylhexanoate?
The IUPAC name of methyl 2-amino-2-benzylhexanoate;methyl 2-amino-2-benzyl-3-phenylpropanoate;methyl 2-amino-2-(3-bromophenyl)hexanoate;methyl 2-amino-2-(5-bromo-3-pyridinyl)hexanoate;methyl 2-amino-5-methyl-2-(3-methylbutyl)hexanoate;methyl 2-amino-2-phenylhexanoate (CID 158267957) is methyl 2-amino-2-benzylhexanoate;methyl 2-amino-2-benzyl-3-phenylpropanoate;methyl 2-amino-2-(3-bromophenyl)hexanoate;methyl 2-amino-2-(5-bromo-3-pyridinyl)hexanoate;methyl 2-amino-5-methyl-2-(3-methylbutyl)hexanoate;methyl 2-amino-2-phenylhexanoate.
What is the SMILES notation for methyl 2-amino-2-benzylhexanoate;methyl 2-amino-2-benzyl-3-phenylpropanoate;methyl 2-amino-2-(3-bromophenyl)hexanoate;methyl 2-amino-2-(5-bromo-3-pyridinyl)hexanoate;methyl 2-amino-5-methyl-2-(3-methylbutyl)hexanoate;methyl 2-amino-2-phenylhexanoate?
The canonical SMILES for methyl 2-amino-2-benzylhexanoate;methyl 2-amino-2-benzyl-3-phenylpropanoate;methyl 2-amino-2-(3-bromophenyl)hexanoate;methyl 2-amino-2-(5-bromo-3-pyridinyl)hexanoate;methyl 2-amino-5-methyl-2-(3-methylbutyl)hexanoate;methyl 2-amino-2-phenylhexanoate is CCCCC(N)(C(=O)OC)c1cccc(Br)c1.CCCCC(N)(C(=O)OC)c1ccccc1.CCCCC(N)(C(=O)OC)c1cncc(Br)c1.CCCCC(N)(Cc1ccccc1)C(=O)OC.COC(=O)C(N)(CCC(C)C)CCC(C)C.COC(=O)C(N)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl 2-amino-2-benzylhexanoate;methyl 2-amino-2-benzyl-3-phenylpropanoate;methyl 2-amino-2-(3-bromophenyl)hexanoate;methyl 2-amino-2-(5-bromo-3-pyridinyl)hexanoate;methyl 2-amino-5-methyl-2-(3-methylbutyl)hexanoate;methyl 2-amino-2-phenylhexanoate?
The InChIKey is GIRLXPVSNNIYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2.C14H21NO2.C13H18BrNO2.C13H19NO2.C13H27NO2.C12H17BrN2O2/c1-20-16(19)17(18,12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15;1-3-4-10-14(15,13(16)17-2)11-12-8-6-5-7-9-12;1-3-4-8-13(15,12(16)17-2)10-6-5-7-11(14)9-10;1-3-4-10-13(14,12(15)16-2)11-8-6-5-7-9-11;1-10(2)6-8-13(14,12(15)16-5)9-7-11(3)4;1-3-4-5-12(14,11(16)17-2)9-6-10(13)8-15-7-9/h2-11H,12-13,18H2,1H3;5-9H,3-4,10-11,15H2,1-2H3;5-7,9H,3-4,8,15H2,1-2H3;5-9H,3-4,10,14H2,1-2H3;10-11H,6-9,14H2,1-5H3;6-8H,3-5,14H2,1-2H3.
What are the key properties of methyl 2-amino-2-benzylhexanoate;methyl 2-amino-2-benzyl-3-phenylpropanoate;methyl 2-amino-2-(3-bromophenyl)hexanoate;methyl 2-amino-2-(5-bromo-3-pyridinyl)hexanoate;methyl 2-amino-5-methyl-2-(3-methylbutyl)hexanoate;methyl 2-amino-2-phenylhexanoate?
methyl 2-amino-2-benzylhexanoate;methyl 2-amino-2-benzyl-3-phenylpropanoate;methyl 2-amino-2-(3-bromophenyl)hexanoate;methyl 2-amino-2-(5-bromo-3-pyridinyl)hexanoate;methyl 2-amino-5-methyl-2-(3-methylbutyl)hexanoate;methyl 2-amino-2-phenylhexanoate has a molecular weight of 1556.71 g/mol, XLogP of 14.89, 33 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-benzylhexanoate;methyl 2-amino-2-benzyl-3-phenylpropanoate;methyl 2-amino-2-(3-bromophenyl)hexanoate;methyl 2-amino-2-(5-bromo-3-pyridinyl)hexanoate;methyl 2-amino-5-methyl-2-(3-methylbutyl)hexanoate;methyl 2-amino-2-phenylhexanoate is sourced from PubChem (CID 158267957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).