dimethyl 2-aminopentanedioate;dimethyl 2-[(1-ethoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)carbamoylamino]pentanedioate;ethane

C31H49N3O13 — CID 144671216

IUPACdimethyl 2-aminopentanedioate;dimethyl 2-[(1-ethoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)carbamoylamino]pentanedioate;ethane
SMILESCC.CCOC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)NC(CCC(=O)OC)C(=O)OC.COC(=O)CCC(N)C(=O)OC
InChIInChI=1S/C22H30N2O9.C7H13NO4.C2H6/c1-4-32-21(28)17(11-13-19(26)33-14-15-8-6-5-7-9-15)24-22(29)23-16(20(27)31-3)10-12-18(25)30-2;1-11-6(9)4-3-5(8)7(10)12-2;1-2/h5-9,16-17H,4,10-14H2,1-3H3,(H2,23,24,29);5H,3-4,8H2,1-2H3;1-2H3
InChIKeyVEQUJIPMUUCYTK-UHFFFAOYSA-N
MW671.74 g/mol
LogP1.70
Rot. Bonds17

About dimethyl 2-aminopentanedioate;dimethyl 2-[(1-ethoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)carbamoylamino]pentanedioate;ethane

dimethyl 2-aminopentanedioate;dimethyl 2-[(1-ethoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)carbamoylamino]pentanedioate;ethane (PubChem CID 144671216) has the molecular formula C31H49N3O13 and a molecular weight of 671.74 g/mol. Its IUPAC name is dimethyl 2-aminopentanedioate;dimethyl 2-[(1-ethoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)carbamoylamino]pentanedioate;ethane.

Molecular Properties

Compound Namedimethyl 2-aminopentanedioate;dimethyl 2-[(1-ethoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)carbamoylamino]pentanedioate;ethane
PubChem CID144671216
Molecular FormulaC31H49N3O13
Molecular Weight671.74 g/mol
Exact Mass671.33
IUPAC Namedimethyl 2-aminopentanedioate;dimethyl 2-[(1-ethoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)carbamoylamino]pentanedioate;ethane
SMILESCC.CCOC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)NC(CCC(=O)OC)C(=O)OC.COC(=O)CCC(N)C(=O)OC
InChIInChI=1S/C22H30N2O9.C7H13NO4.C2H6/c1-4-32-21(28)17(11-13-19(26)33-14-15-8-6-5-7-9-15)24-22(29)23-16(20(27)31-3)10-12-18(25)30-2;1-11-6(9)4-3-5(8)7(10)12-2;1-2/h5-9,16-17H,4,10-14H2,1-3H3,(H2,23,24,29);5H,3-4,8H2,1-2H3;1-2H3
InChIKeyVEQUJIPMUUCYTK-UHFFFAOYSA-N
XLogP1.70
TPSA224.95 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.74
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-aminopentanedioate;dimethyl 2-[(1-ethoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)carbamoylamino]pentanedioate;ethane?
The IUPAC name of dimethyl 2-aminopentanedioate;dimethyl 2-[(1-ethoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)carbamoylamino]pentanedioate;ethane (CID 144671216) is dimethyl 2-aminopentanedioate;dimethyl 2-[(1-ethoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)carbamoylamino]pentanedioate;ethane.
What is the SMILES notation for dimethyl 2-aminopentanedioate;dimethyl 2-[(1-ethoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)carbamoylamino]pentanedioate;ethane?
The canonical SMILES for dimethyl 2-aminopentanedioate;dimethyl 2-[(1-ethoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)carbamoylamino]pentanedioate;ethane is CC.CCOC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)NC(CCC(=O)OC)C(=O)OC.COC(=O)CCC(N)C(=O)OC.
What is the InChIKey of dimethyl 2-aminopentanedioate;dimethyl 2-[(1-ethoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)carbamoylamino]pentanedioate;ethane?
The InChIKey is VEQUJIPMUUCYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O9.C7H13NO4.C2H6/c1-4-32-21(28)17(11-13-19(26)33-14-15-8-6-5-7-9-15)24-22(29)23-16(20(27)31-3)10-12-18(25)30-2;1-11-6(9)4-3-5(8)7(10)12-2;1-2/h5-9,16-17H,4,10-14H2,1-3H3,(H2,23,24,29);5H,3-4,8H2,1-2H3;1-2H3.
What are the key properties of dimethyl 2-aminopentanedioate;dimethyl 2-[(1-ethoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)carbamoylamino]pentanedioate;ethane?
dimethyl 2-aminopentanedioate;dimethyl 2-[(1-ethoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)carbamoylamino]pentanedioate;ethane has a molecular weight of 671.74 g/mol, XLogP of 1.70, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-aminopentanedioate;dimethyl 2-[(1-ethoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)carbamoylamino]pentanedioate;ethane is sourced from PubChem (CID 144671216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).