tert-butyl 2-[(5-amino-4-oxopentanoyl)amino]acetate;6-methoxy-6-oxohexanoic acid;methyl 6-[[2,5-dioxo-5-(2-oxopropylamino)pentyl]amino]-6-oxohexanoate

C33H56N4O14 — CID 157116767

IUPACtert-butyl 2-[(5-amino-4-oxopentanoyl)amino]acetate;6-methoxy-6-oxohexanoic acid;methyl 6-[[2,5-dioxo-5-(2-oxopropylamino)pentyl]amino]-6-oxohexanoate
SMILESCC(C)(C)OC(=O)CNC(=O)CCC(=O)CN.COC(=O)CCCCC(=O)NCC(=O)CCC(=O)NCC(C)=O.COC(=O)CCCCC(=O)O
InChIInChI=1S/C15H24N2O6.C11H20N2O4.C7H12O4/c1-11(18)9-16-14(21)8-7-12(19)10-17-13(20)5-3-4-6-15(22)23-2;1-11(2,3)17-10(16)7-13-9(15)5-4-8(14)6-12;1-11-7(10)5-3-2-4-6(8)9/h3-10H2,1-2H3,(H,16,21)(H,17,20);4-7,12H2,1-3H3,(H,13,15);2-5H2,1H3,(H,8,9)
InChIKeyAHMPHRLJDWLHIM-UHFFFAOYSA-N
MW732.82 g/mol
LogP0.45
Rot. Bonds23

About tert-butyl 2-[(5-amino-4-oxopentanoyl)amino]acetate;6-methoxy-6-oxohexanoic acid;methyl 6-[[2,5-dioxo-5-(2-oxopropylamino)pentyl]amino]-6-oxohexanoate

tert-butyl 2-[(5-amino-4-oxopentanoyl)amino]acetate;6-methoxy-6-oxohexanoic acid;methyl 6-[[2,5-dioxo-5-(2-oxopropylamino)pentyl]amino]-6-oxohexanoate (PubChem CID 157116767) has the molecular formula C33H56N4O14 and a molecular weight of 732.82 g/mol. Its IUPAC name is tert-butyl 2-[(5-amino-4-oxopentanoyl)amino]acetate;6-methoxy-6-oxohexanoic acid;methyl 6-[[2,5-dioxo-5-(2-oxopropylamino)pentyl]amino]-6-oxohexanoate.

Molecular Properties

Compound Nametert-butyl 2-[(5-amino-4-oxopentanoyl)amino]acetate;6-methoxy-6-oxohexanoic acid;methyl 6-[[2,5-dioxo-5-(2-oxopropylamino)pentyl]amino]-6-oxohexanoate
PubChem CID157116767
Molecular FormulaC33H56N4O14
Molecular Weight732.82 g/mol
Exact Mass732.38
IUPAC Nametert-butyl 2-[(5-amino-4-oxopentanoyl)amino]acetate;6-methoxy-6-oxohexanoic acid;methyl 6-[[2,5-dioxo-5-(2-oxopropylamino)pentyl]amino]-6-oxohexanoate
SMILESCC(C)(C)OC(=O)CNC(=O)CCC(=O)CN.COC(=O)CCCCC(=O)NCC(=O)CCC(=O)NCC(C)=O.COC(=O)CCCCC(=O)O
InChIInChI=1S/C15H24N2O6.C11H20N2O4.C7H12O4/c1-11(18)9-16-14(21)8-7-12(19)10-17-13(20)5-3-4-6-15(22)23-2;1-11(2,3)17-10(16)7-13-9(15)5-4-8(14)6-12;1-11-7(10)5-3-2-4-6(8)9/h3-10H2,1-2H3,(H,16,21)(H,17,20);4-7,12H2,1-3H3,(H,13,15);2-5H2,1H3,(H,8,9)
InChIKeyAHMPHRLJDWLHIM-UHFFFAOYSA-N
XLogP0.45
TPSA280.73 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.82
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(5-amino-4-oxopentanoyl)amino]acetate;6-methoxy-6-oxohexanoic acid;methyl 6-[[2,5-dioxo-5-(2-oxopropylamino)pentyl]amino]-6-oxohexanoate with MolForge

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Related Compounds

methyl 6-[(5-amino-4-oxopentanoyl)amino]-5-oxohexanoate
CID 157367237
methyl 6-oxo-6-(2-oxopropylamino)hexanoate
CID 166976916
5-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoic acid
CID 160877136
tert-butyl 2-[(2-aminoacetyl)amino]acetate
CID 15403805
1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate
CID 134993700
tert-butyl 2-(12-methoxydodecanoylamino)acetate
CID 15432302
methyl 7-amino-6-oxoheptanoate
CID 86034752
methyl 3-aminopropanoate;methyl 5-oxo-6-(4-oxohexanoylamino)hexanoate;2-(4-oxohexanoylamino)acetic acid;hydrochloride
CID 157215876
methyl 8-amino-7-oxooctanoate
CID 23251276
methyl 2-[[6-[(2-methoxy-2-oxoethyl)amino]-6-oxohexanoyl]amino]acetate
CID 3243567
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid
CID 114518044

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-amino-4-oxopentanoyl)amino]acetate;6-methoxy-6-oxohexanoic acid;methyl 6-[[2,5-dioxo-5-(2-oxopropylamino)pentyl]amino]-6-oxohexanoate?
The IUPAC name of tert-butyl 2-[(5-amino-4-oxopentanoyl)amino]acetate;6-methoxy-6-oxohexanoic acid;methyl 6-[[2,5-dioxo-5-(2-oxopropylamino)pentyl]amino]-6-oxohexanoate (CID 157116767) is tert-butyl 2-[(5-amino-4-oxopentanoyl)amino]acetate;6-methoxy-6-oxohexanoic acid;methyl 6-[[2,5-dioxo-5-(2-oxopropylamino)pentyl]amino]-6-oxohexanoate.
What is the SMILES notation for tert-butyl 2-[(5-amino-4-oxopentanoyl)amino]acetate;6-methoxy-6-oxohexanoic acid;methyl 6-[[2,5-dioxo-5-(2-oxopropylamino)pentyl]amino]-6-oxohexanoate?
The canonical SMILES for tert-butyl 2-[(5-amino-4-oxopentanoyl)amino]acetate;6-methoxy-6-oxohexanoic acid;methyl 6-[[2,5-dioxo-5-(2-oxopropylamino)pentyl]amino]-6-oxohexanoate is CC(C)(C)OC(=O)CNC(=O)CCC(=O)CN.COC(=O)CCCCC(=O)NCC(=O)CCC(=O)NCC(C)=O.COC(=O)CCCCC(=O)O.
What is the InChIKey of tert-butyl 2-[(5-amino-4-oxopentanoyl)amino]acetate;6-methoxy-6-oxohexanoic acid;methyl 6-[[2,5-dioxo-5-(2-oxopropylamino)pentyl]amino]-6-oxohexanoate?
The InChIKey is AHMPHRLJDWLHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O6.C11H20N2O4.C7H12O4/c1-11(18)9-16-14(21)8-7-12(19)10-17-13(20)5-3-4-6-15(22)23-2;1-11(2,3)17-10(16)7-13-9(15)5-4-8(14)6-12;1-11-7(10)5-3-2-4-6(8)9/h3-10H2,1-2H3,(H,16,21)(H,17,20);4-7,12H2,1-3H3,(H,13,15);2-5H2,1H3,(H,8,9).
What are the key properties of tert-butyl 2-[(5-amino-4-oxopentanoyl)amino]acetate;6-methoxy-6-oxohexanoic acid;methyl 6-[[2,5-dioxo-5-(2-oxopropylamino)pentyl]amino]-6-oxohexanoate?
tert-butyl 2-[(5-amino-4-oxopentanoyl)amino]acetate;6-methoxy-6-oxohexanoic acid;methyl 6-[[2,5-dioxo-5-(2-oxopropylamino)pentyl]amino]-6-oxohexanoate has a molecular weight of 732.82 g/mol, XLogP of 0.45, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-amino-4-oxopentanoyl)amino]acetate;6-methoxy-6-oxohexanoic acid;methyl 6-[[2,5-dioxo-5-(2-oxopropylamino)pentyl]amino]-6-oxohexanoate is sourced from PubChem (CID 157116767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).