bis(3-methylbutyl) 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate

C23H38N4O8 — CID 46834144

IUPACbis(3-methylbutyl) 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
SMILESC=C(C)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(=O)OCCC(C)C)C(=O)OCCC(C)C
InChIInChI=1S/C23H38N4O8/c1-14(2)7-9-34-22(32)20(23(33)35-10-8-15(3)4)27-19(30)13-25-17(28)11-24-18(29)12-26-21(31)16(5)6/h14-15,20H,5,7-13H2,1-4,6H3,(H,24,29)(H,25,28)(H,26,31)(H,27,30)
InChIKeyRMPAUINHCDRZCM-UHFFFAOYSA-N
MW498.58 g/mol
LogP-0.43
Rot. Bonds16

About bis(3-methylbutyl) 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate

bis(3-methylbutyl) 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate (PubChem CID 46834144) has the molecular formula C23H38N4O8 and a molecular weight of 498.58 g/mol. Its IUPAC name is bis(3-methylbutyl) 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate.

Molecular Properties

Compound Namebis(3-methylbutyl) 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
PubChem CID46834144
Molecular FormulaC23H38N4O8
Molecular Weight498.58 g/mol
Exact Mass498.27
IUPAC Namebis(3-methylbutyl) 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
SMILESC=C(C)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(=O)OCCC(C)C)C(=O)OCCC(C)C
InChIInChI=1S/C23H38N4O8/c1-14(2)7-9-34-22(32)20(23(33)35-10-8-15(3)4)27-19(30)13-25-17(28)11-24-18(29)12-26-21(31)16(5)6/h14-15,20H,5,7-13H2,1-4,6H3,(H,24,29)(H,25,28)(H,26,31)(H,27,30)
InChIKeyRMPAUINHCDRZCM-UHFFFAOYSA-N
XLogP-0.43
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(3-methylbutyl) 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate with MolForge

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Related Compounds

dimethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
CID 46833858
ethyl (2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]propanoate
CID 139974005
2-(2-methylprop-2-enoylamino)ethyl 2-hydroxypropanoate
CID 87093893
diethyl 2-[[2-[(2-chloroacetyl)amino]acetyl]amino]propanedioate
CID 15053734
2-methyl-N-[2-(2-methylpropoxy)ethyl]prop-2-enamide
CID 22336753
(2S)-2-amino-3-methyl-N-[2-[2-(3-methylbutoxy)ethylamino]-2-oxoethyl]butanamide
CID 82961460
3-(2-methylprop-2-enoylamino)propyl 2-hydroxypropanoate
CID 87094013
4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate
CID 59532975
methyl (2R)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]propanoate
CID 134741415
ethane;N-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 171565273
2-amino-N-[2-[2-(3-methylbutoxy)ethoxy]ethyl]acetamide;ethane
CID 155748733
3-methylbutyl acetate;oxophosphanium
CID 159706016

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate?
The IUPAC name of bis(3-methylbutyl) 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate (CID 46834144) is bis(3-methylbutyl) 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate.
What is the SMILES notation for bis(3-methylbutyl) 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate?
The canonical SMILES for bis(3-methylbutyl) 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate is C=C(C)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(=O)OCCC(C)C)C(=O)OCCC(C)C.
What is the InChIKey of bis(3-methylbutyl) 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate?
The InChIKey is RMPAUINHCDRZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O8/c1-14(2)7-9-34-22(32)20(23(33)35-10-8-15(3)4)27-19(30)13-25-17(28)11-24-18(29)12-26-21(31)16(5)6/h14-15,20H,5,7-13H2,1-4,6H3,(H,24,29)(H,25,28)(H,26,31)(H,27,30).
What are the key properties of bis(3-methylbutyl) 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate?
bis(3-methylbutyl) 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate has a molecular weight of 498.58 g/mol, XLogP of -0.43, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate is sourced from PubChem (CID 46834144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).