methyl 2-[4-[[2-acetamido-3-[4-[(2-hydroxyacetyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate

C25H31N3O8 — CID 23646564

IUPACmethyl 2-[4-[[2-acetamido-3-[4-[(2-hydroxyacetyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate
SMILESCOC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(NC(=O)CO)cc1)NC(C)=O
InChIInChI=1S/C25H31N3O8/c1-16(30)27-19(14-17-8-10-18(11-9-17)28-22(32)15-29)24(33)26-12-3-4-13-36-21-7-5-6-20(31)23(21)25(34)35-2/h5-11,19,29,31H,3-4,12-15H2,1-2H3,(H,26,33)(H,27,30)(H,28,32)
InChIKeyZCCZDEVJMRKPRL-UHFFFAOYSA-N
MW501.54 g/mol
LogP1.13
Rot. Bonds13

About methyl 2-[4-[[2-acetamido-3-[4-[(2-hydroxyacetyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate

methyl 2-[4-[[2-acetamido-3-[4-[(2-hydroxyacetyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate (PubChem CID 23646564) has the molecular formula C25H31N3O8 and a molecular weight of 501.54 g/mol. Its IUPAC name is methyl 2-[4-[[2-acetamido-3-[4-[(2-hydroxyacetyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-acetamido-3-[4-[(2-hydroxyacetyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate
PubChem CID23646564
Molecular FormulaC25H31N3O8
Molecular Weight501.54 g/mol
Exact Mass501.21
IUPAC Namemethyl 2-[4-[[2-acetamido-3-[4-[(2-hydroxyacetyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate
SMILESCOC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(NC(=O)CO)cc1)NC(C)=O
InChIInChI=1S/C25H31N3O8/c1-16(30)27-19(14-17-8-10-18(11-9-17)28-22(32)15-29)24(33)26-12-3-4-13-36-21-7-5-6-20(31)23(21)25(34)35-2/h5-11,19,29,31H,3-4,12-15H2,1-2H3,(H,26,33)(H,27,30)(H,28,32)
InChIKeyZCCZDEVJMRKPRL-UHFFFAOYSA-N
XLogP1.13
TPSA163.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-acetamido-3-[4-[(2-hydroxyacetyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate?
The IUPAC name of methyl 2-[4-[[2-acetamido-3-[4-[(2-hydroxyacetyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate (CID 23646564) is methyl 2-[4-[[2-acetamido-3-[4-[(2-hydroxyacetyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate.
What is the SMILES notation for methyl 2-[4-[[2-acetamido-3-[4-[(2-hydroxyacetyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate?
The canonical SMILES for methyl 2-[4-[[2-acetamido-3-[4-[(2-hydroxyacetyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate is COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(NC(=O)CO)cc1)NC(C)=O.
What is the InChIKey of methyl 2-[4-[[2-acetamido-3-[4-[(2-hydroxyacetyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate?
The InChIKey is ZCCZDEVJMRKPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O8/c1-16(30)27-19(14-17-8-10-18(11-9-17)28-22(32)15-29)24(33)26-12-3-4-13-36-21-7-5-6-20(31)23(21)25(34)35-2/h5-11,19,29,31H,3-4,12-15H2,1-2H3,(H,26,33)(H,27,30)(H,28,32).
What are the key properties of methyl 2-[4-[[2-acetamido-3-[4-[(2-hydroxyacetyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate?
methyl 2-[4-[[2-acetamido-3-[4-[(2-hydroxyacetyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate has a molecular weight of 501.54 g/mol, XLogP of 1.13, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-acetamido-3-[4-[(2-hydroxyacetyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate is sourced from PubChem (CID 23646564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).