4-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]ethylamino]-4-oxobutanoic acid

C13H18N2O8 — CID 123933950

IUPAC4-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]ethylamino]-4-oxobutanoic acid
SMILESCc1oc(=O)oc1COC(=O)N(C)CCNC(=O)CCC(=O)O
InChIInChI=1S/C13H18N2O8/c1-8-9(23-13(20)22-8)7-21-12(19)15(2)6-5-14-10(16)3-4-11(17)18/h3-7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyXNLMMRQGHOAMPC-UHFFFAOYSA-N
MW330.29 g/mol
LogP0.09
Rot. Bonds8

About 4-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]ethylamino]-4-oxobutanoic acid

4-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]ethylamino]-4-oxobutanoic acid (PubChem CID 123933950) has the molecular formula C13H18N2O8 and a molecular weight of 330.29 g/mol. Its IUPAC name is 4-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]ethylamino]-4-oxobutanoic acid
PubChem CID123933950
Molecular FormulaC13H18N2O8
Molecular Weight330.29 g/mol
Exact Mass330.11
IUPAC Name4-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]ethylamino]-4-oxobutanoic acid
SMILESCc1oc(=O)oc1COC(=O)N(C)CCNC(=O)CCC(=O)O
InChIInChI=1S/C13H18N2O8/c1-8-9(23-13(20)22-8)7-21-12(19)15(2)6-5-14-10(16)3-4-11(17)18/h3-7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyXNLMMRQGHOAMPC-UHFFFAOYSA-N
XLogP0.09
TPSA139.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]ethylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(4-chloro-4-oxobutyl)-N-methylcarbamate
CID 155596941
4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid
CID 86615121
(3S)-3-acetamido-4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl-(6-methylsulfanylhexyl)amino]ethylamino]-4-oxobutanoic acid
CID 118461655
methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
CID 164575426
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl pentanoate
CID 59107308
methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]carbamic acid
CID 175941189
acetic acid;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(cyclohexylmethyl)carbamate
CID 69176768
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-methyl-4-oxohexanoate
CID 164737996
4-(1-chloroprop-1-enoxymethyl)-5-methyl-1,3-dioxol-2-one
CID 118882291
(4-methylphenyl)methyl N-(2-acetamidoethyl)-N-methylcarbamate
CID 167648938
4-[2-(dimethylsulfamoyl)ethylamino]-4-oxobutanoic acid
CID 106334792
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-aminocyclobutane-1-carboxylate
CID 156835465

Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]ethylamino]-4-oxobutanoic acid (CID 123933950) is 4-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]ethylamino]-4-oxobutanoic acid is Cc1oc(=O)oc1COC(=O)N(C)CCNC(=O)CCC(=O)O.
What is the InChIKey of 4-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]ethylamino]-4-oxobutanoic acid?
The InChIKey is XNLMMRQGHOAMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O8/c1-8-9(23-13(20)22-8)7-21-12(19)15(2)6-5-14-10(16)3-4-11(17)18/h3-7H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 4-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]ethylamino]-4-oxobutanoic acid?
4-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]ethylamino]-4-oxobutanoic acid has a molecular weight of 330.29 g/mol, XLogP of 0.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 123933950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).