2-amino-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid

C13H18N2O4 — CID 131751461

IUPAC2-amino-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid
SMILESCOc1ccc(CNC(=O)CCC(N)C(=O)O)cc1
InChIInChI=1S/C13H18N2O4/c1-19-10-4-2-9(3-5-10)8-15-12(16)7-6-11(14)13(17)18/h2-5,11H,6-8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyMLNAECTVQFEWFD-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.50
Rot. Bonds7

About 2-amino-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid

2-amino-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid (PubChem CID 131751461) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-amino-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid
PubChem CID131751461
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-amino-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid
SMILESCOc1ccc(CNC(=O)CCC(N)C(=O)O)cc1
InChIInChI=1S/C13H18N2O4/c1-19-10-4-2-9(3-5-10)8-15-12(16)7-6-11(14)13(17)18/h2-5,11H,6-8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyMLNAECTVQFEWFD-UHFFFAOYSA-N
XLogP0.50
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid (CID 131751461) is 2-amino-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid is COc1ccc(CNC(=O)CCC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid?
The InChIKey is MLNAECTVQFEWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-19-10-4-2-9(3-5-10)8-15-12(16)7-6-11(14)13(17)18/h2-5,11H,6-8,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-amino-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid?
2-amino-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 131751461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).