tert-butyl (2R,5S)-5-amino-2-methyl-4-oxohexanoate;tert-butyl (2R,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate;methane;6-methoxy-6-oxohexanoic acid

C37H68N2O13 — CID 159723202

IUPACtert-butyl (2R,5S)-5-amino-2-methyl-4-oxohexanoate;tert-butyl (2R,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate;methane;6-methoxy-6-oxohexanoic acid
SMILESC.COC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)OC(C)(C)C.COC(=O)CCCCC(=O)O.C[C@H](N)C(=O)C[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO6.C11H21NO3.C7H12O4.CH4/c1-12(17(23)25-18(3,4)5)11-14(20)13(2)19-15(21)9-7-8-10-16(22)24-6;1-7(6-9(13)8(2)12)10(14)15-11(3,4)5;1-11-7(10)5-3-2-4-6(8)9;/h12-13H,7-11H2,1-6H3,(H,19,21);7-8H,6,12H2,1-5H3;2-5H2,1H3,(H,8,9);1H4/t12-,13+;7-,8+;;/m11../s1
InChIKeyNAHNXWIPCYZDGZ-PENHXYRWSA-N
MW748.95 g/mol
LogP4.87
Rot. Bonds19

About tert-butyl (2R,5S)-5-amino-2-methyl-4-oxohexanoate;tert-butyl (2R,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate;methane;6-methoxy-6-oxohexanoic acid

tert-butyl (2R,5S)-5-amino-2-methyl-4-oxohexanoate;tert-butyl (2R,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate;methane;6-methoxy-6-oxohexanoic acid (PubChem CID 159723202) has the molecular formula C37H68N2O13 and a molecular weight of 748.95 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-amino-2-methyl-4-oxohexanoate;tert-butyl (2R,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate;methane;6-methoxy-6-oxohexanoic acid.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-amino-2-methyl-4-oxohexanoate;tert-butyl (2R,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate;methane;6-methoxy-6-oxohexanoic acid
PubChem CID159723202
Molecular FormulaC37H68N2O13
Molecular Weight748.95 g/mol
Exact Mass748.47
IUPAC Nametert-butyl (2R,5S)-5-amino-2-methyl-4-oxohexanoate;tert-butyl (2R,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate;methane;6-methoxy-6-oxohexanoic acid
SMILESC.COC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)OC(C)(C)C.COC(=O)CCCCC(=O)O.C[C@H](N)C(=O)C[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO6.C11H21NO3.C7H12O4.CH4/c1-12(17(23)25-18(3,4)5)11-14(20)13(2)19-15(21)9-7-8-10-16(22)24-6;1-7(6-9(13)8(2)12)10(14)15-11(3,4)5;1-11-7(10)5-3-2-4-6(8)9;/h12-13H,7-11H2,1-6H3,(H,19,21);7-8H,6,12H2,1-5H3;2-5H2,1H3,(H,8,9);1H4/t12-,13+;7-,8+;;/m11../s1
InChIKeyNAHNXWIPCYZDGZ-PENHXYRWSA-N
XLogP4.87
TPSA231.76 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.95
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-amino-2-methyl-4-oxohexanoate;tert-butyl (2R,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate;methane;6-methoxy-6-oxohexanoic acid?
The IUPAC name of tert-butyl (2R,5S)-5-amino-2-methyl-4-oxohexanoate;tert-butyl (2R,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate;methane;6-methoxy-6-oxohexanoic acid (CID 159723202) is tert-butyl (2R,5S)-5-amino-2-methyl-4-oxohexanoate;tert-butyl (2R,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate;methane;6-methoxy-6-oxohexanoic acid.
What is the SMILES notation for tert-butyl (2R,5S)-5-amino-2-methyl-4-oxohexanoate;tert-butyl (2R,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate;methane;6-methoxy-6-oxohexanoic acid?
The canonical SMILES for tert-butyl (2R,5S)-5-amino-2-methyl-4-oxohexanoate;tert-butyl (2R,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate;methane;6-methoxy-6-oxohexanoic acid is C.COC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)OC(C)(C)C.COC(=O)CCCCC(=O)O.C[C@H](N)C(=O)C[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-5-amino-2-methyl-4-oxohexanoate;tert-butyl (2R,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate;methane;6-methoxy-6-oxohexanoic acid?
The InChIKey is NAHNXWIPCYZDGZ-PENHXYRWSA-N. The full InChI is InChI=1S/C18H31NO6.C11H21NO3.C7H12O4.CH4/c1-12(17(23)25-18(3,4)5)11-14(20)13(2)19-15(21)9-7-8-10-16(22)24-6;1-7(6-9(13)8(2)12)10(14)15-11(3,4)5;1-11-7(10)5-3-2-4-6(8)9;/h12-13H,7-11H2,1-6H3,(H,19,21);7-8H,6,12H2,1-5H3;2-5H2,1H3,(H,8,9);1H4/t12-,13+;7-,8+;;/m11../s1.
What are the key properties of tert-butyl (2R,5S)-5-amino-2-methyl-4-oxohexanoate;tert-butyl (2R,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate;methane;6-methoxy-6-oxohexanoic acid?
tert-butyl (2R,5S)-5-amino-2-methyl-4-oxohexanoate;tert-butyl (2R,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate;methane;6-methoxy-6-oxohexanoic acid has a molecular weight of 748.95 g/mol, XLogP of 4.87, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-amino-2-methyl-4-oxohexanoate;tert-butyl (2R,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate;methane;6-methoxy-6-oxohexanoic acid is sourced from PubChem (CID 159723202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).