3-[2-[carboxymethyl-[2-[[1-(ethylamino)-4-(methylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]ethyl]-5-oxo-1,3-oxazolidine-2-carboxylic acid

C17H27N5O9 — CID 59080855

IUPAC3-[2-[carboxymethyl-[2-[[1-(ethylamino)-4-(methylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]ethyl]-5-oxo-1,3-oxazolidine-2-carboxylic acid
SMILESCCNC(=O)C(CC(=O)NC)NC(=O)CN(CCN1CC(=O)OC1C(=O)O)CC(=O)O
InChIInChI=1S/C17H27N5O9/c1-3-19-15(28)10(6-11(23)18-2)20-12(24)7-21(8-13(25)26)4-5-22-9-14(27)31-16(22)17(29)30/h10,16H,3-9H2,1-2H3,(H,18,23)(H,19,28)(H,20,24)(H,25,26)(H,29,30)
InChIKeyKRMAMSBMZVSEMP-UHFFFAOYSA-N
MW445.43 g/mol
LogP-3.60
Rot. Bonds13

About 3-[2-[carboxymethyl-[2-[[1-(ethylamino)-4-(methylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]ethyl]-5-oxo-1,3-oxazolidine-2-carboxylic acid

3-[2-[carboxymethyl-[2-[[1-(ethylamino)-4-(methylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]ethyl]-5-oxo-1,3-oxazolidine-2-carboxylic acid (PubChem CID 59080855) has the molecular formula C17H27N5O9 and a molecular weight of 445.43 g/mol. Its IUPAC name is 3-[2-[carboxymethyl-[2-[[1-(ethylamino)-4-(methylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]ethyl]-5-oxo-1,3-oxazolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[carboxymethyl-[2-[[1-(ethylamino)-4-(methylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]ethyl]-5-oxo-1,3-oxazolidine-2-carboxylic acid
PubChem CID59080855
Molecular FormulaC17H27N5O9
Molecular Weight445.43 g/mol
Exact Mass445.18
IUPAC Name3-[2-[carboxymethyl-[2-[[1-(ethylamino)-4-(methylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]ethyl]-5-oxo-1,3-oxazolidine-2-carboxylic acid
SMILESCCNC(=O)C(CC(=O)NC)NC(=O)CN(CCN1CC(=O)OC1C(=O)O)CC(=O)O
InChIInChI=1S/C17H27N5O9/c1-3-19-15(28)10(6-11(23)18-2)20-12(24)7-21(8-13(25)26)4-5-22-9-14(27)31-16(22)17(29)30/h10,16H,3-9H2,1-2H3,(H,18,23)(H,19,28)(H,20,24)(H,25,26)(H,29,30)
InChIKeyKRMAMSBMZVSEMP-UHFFFAOYSA-N
XLogP-3.60
TPSA194.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 5-3.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-[2-[carboxymethyl-[2-[[1-(ethylamino)-4-(methylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]ethyl]-5-oxo-1,3-oxazolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[carboxymethyl-[2-[[1-(ethylamino)-4-(methylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]ethyl]-5-oxo-1,3-oxazolidine-2-carboxylic acid?
The IUPAC name of 3-[2-[carboxymethyl-[2-[[1-(ethylamino)-4-(methylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]ethyl]-5-oxo-1,3-oxazolidine-2-carboxylic acid (CID 59080855) is 3-[2-[carboxymethyl-[2-[[1-(ethylamino)-4-(methylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]ethyl]-5-oxo-1,3-oxazolidine-2-carboxylic acid.
What is the SMILES notation for 3-[2-[carboxymethyl-[2-[[1-(ethylamino)-4-(methylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]ethyl]-5-oxo-1,3-oxazolidine-2-carboxylic acid?
The canonical SMILES for 3-[2-[carboxymethyl-[2-[[1-(ethylamino)-4-(methylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]ethyl]-5-oxo-1,3-oxazolidine-2-carboxylic acid is CCNC(=O)C(CC(=O)NC)NC(=O)CN(CCN1CC(=O)OC1C(=O)O)CC(=O)O.
What is the InChIKey of 3-[2-[carboxymethyl-[2-[[1-(ethylamino)-4-(methylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]ethyl]-5-oxo-1,3-oxazolidine-2-carboxylic acid?
The InChIKey is KRMAMSBMZVSEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O9/c1-3-19-15(28)10(6-11(23)18-2)20-12(24)7-21(8-13(25)26)4-5-22-9-14(27)31-16(22)17(29)30/h10,16H,3-9H2,1-2H3,(H,18,23)(H,19,28)(H,20,24)(H,25,26)(H,29,30).
What are the key properties of 3-[2-[carboxymethyl-[2-[[1-(ethylamino)-4-(methylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]ethyl]-5-oxo-1,3-oxazolidine-2-carboxylic acid?
3-[2-[carboxymethyl-[2-[[1-(ethylamino)-4-(methylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]ethyl]-5-oxo-1,3-oxazolidine-2-carboxylic acid has a molecular weight of 445.43 g/mol, XLogP of -3.60, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[carboxymethyl-[2-[[1-(ethylamino)-4-(methylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]ethyl]-5-oxo-1,3-oxazolidine-2-carboxylic acid is sourced from PubChem (CID 59080855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).