(4R)-5-[(2-methoxy-2-oxoethyl)amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid

C18H24N2O9 — CID 53473177

IUPAC(4R)-5-[(2-methoxy-2-oxoethyl)amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
SMILESCOC(=O)CNC(=O)[C@@H](CCC(=O)O)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H24N2O9/c1-26-12-7-10(8-13(27-2)16(12)29-4)17(24)20-11(5-6-14(21)22)18(25)19-9-15(23)28-3/h7-8,11H,5-6,9H2,1-4H3,(H,19,25)(H,20,24)(H,21,22)/t11-/m1/s1
InChIKeyXGNMRNIJIIEMDL-LLVKDONJSA-N
MW412.40 g/mol
LogP-0.04
Rot. Bonds11

About (4R)-5-[(2-methoxy-2-oxoethyl)amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid

(4R)-5-[(2-methoxy-2-oxoethyl)amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid (PubChem CID 53473177) has the molecular formula C18H24N2O9 and a molecular weight of 412.40 g/mol. Its IUPAC name is (4R)-5-[(2-methoxy-2-oxoethyl)amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4R)-5-[(2-methoxy-2-oxoethyl)amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
PubChem CID53473177
Molecular FormulaC18H24N2O9
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC Name(4R)-5-[(2-methoxy-2-oxoethyl)amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
SMILESCOC(=O)CNC(=O)[C@@H](CCC(=O)O)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H24N2O9/c1-26-12-7-10(8-13(27-2)16(12)29-4)17(24)20-11(5-6-14(21)22)18(25)19-9-15(23)28-3/h7-8,11H,5-6,9H2,1-4H3,(H,19,25)(H,20,24)(H,21,22)/t11-/m1/s1
InChIKeyXGNMRNIJIIEMDL-LLVKDONJSA-N
XLogP-0.04
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[(2-methoxy-2-oxoethyl)amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid?
The IUPAC name of (4R)-5-[(2-methoxy-2-oxoethyl)amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid (CID 53473177) is (4R)-5-[(2-methoxy-2-oxoethyl)amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid.
What is the SMILES notation for (4R)-5-[(2-methoxy-2-oxoethyl)amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid?
The canonical SMILES for (4R)-5-[(2-methoxy-2-oxoethyl)amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid is COC(=O)CNC(=O)[C@@H](CCC(=O)O)NC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (4R)-5-[(2-methoxy-2-oxoethyl)amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid?
The InChIKey is XGNMRNIJIIEMDL-LLVKDONJSA-N. The full InChI is InChI=1S/C18H24N2O9/c1-26-12-7-10(8-13(27-2)16(12)29-4)17(24)20-11(5-6-14(21)22)18(25)19-9-15(23)28-3/h7-8,11H,5-6,9H2,1-4H3,(H,19,25)(H,20,24)(H,21,22)/t11-/m1/s1.
What are the key properties of (4R)-5-[(2-methoxy-2-oxoethyl)amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid?
(4R)-5-[(2-methoxy-2-oxoethyl)amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid has a molecular weight of 412.40 g/mol, XLogP of -0.04, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[(2-methoxy-2-oxoethyl)amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid is sourced from PubChem (CID 53473177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).