5-O-[(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoyl] 1-O-methyl 2-aminopentanedioate

C16H22N2O7 — CID 91146124

IUPAC5-O-[(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoyl] 1-O-methyl 2-aminopentanedioate
SMILESCOC(=O)C(N)CCC(=O)OC(=O)[C@@H](N)Cc1ccc(O)c(CO)c1
InChIInChI=1S/C16H22N2O7/c1-24-15(22)11(17)3-5-14(21)25-16(23)12(18)7-9-2-4-13(20)10(6-9)8-19/h2,4,6,11-12,19-20H,3,5,7-8,17-18H2,1H3/t11?,12-/m0/s1
InChIKeyMSOTZHGNUUYVFP-KIYNQFGBSA-N
MW354.36 g/mol
LogP-0.90
Rot. Bonds8

About 5-O-[(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoyl] 1-O-methyl 2-aminopentanedioate

5-O-[(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoyl] 1-O-methyl 2-aminopentanedioate (PubChem CID 91146124) has the molecular formula C16H22N2O7 and a molecular weight of 354.36 g/mol. Its IUPAC name is 5-O-[(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoyl] 1-O-methyl 2-aminopentanedioate.

Molecular Properties

Compound Name5-O-[(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoyl] 1-O-methyl 2-aminopentanedioate
PubChem CID91146124
Molecular FormulaC16H22N2O7
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Name5-O-[(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoyl] 1-O-methyl 2-aminopentanedioate
SMILESCOC(=O)C(N)CCC(=O)OC(=O)[C@@H](N)Cc1ccc(O)c(CO)c1
InChIInChI=1S/C16H22N2O7/c1-24-15(22)11(17)3-5-14(21)25-16(23)12(18)7-9-2-4-13(20)10(6-9)8-19/h2,4,6,11-12,19-20H,3,5,7-8,17-18H2,1H3/t11?,12-/m0/s1
InChIKeyMSOTZHGNUUYVFP-KIYNQFGBSA-N
XLogP-0.90
TPSA162.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-[(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoyl] 1-O-methyl 2-aminopentanedioate?
The IUPAC name of 5-O-[(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoyl] 1-O-methyl 2-aminopentanedioate (CID 91146124) is 5-O-[(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoyl] 1-O-methyl 2-aminopentanedioate.
What is the SMILES notation for 5-O-[(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoyl] 1-O-methyl 2-aminopentanedioate?
The canonical SMILES for 5-O-[(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoyl] 1-O-methyl 2-aminopentanedioate is COC(=O)C(N)CCC(=O)OC(=O)[C@@H](N)Cc1ccc(O)c(CO)c1.
What is the InChIKey of 5-O-[(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoyl] 1-O-methyl 2-aminopentanedioate?
The InChIKey is MSOTZHGNUUYVFP-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H22N2O7/c1-24-15(22)11(17)3-5-14(21)25-16(23)12(18)7-9-2-4-13(20)10(6-9)8-19/h2,4,6,11-12,19-20H,3,5,7-8,17-18H2,1H3/t11?,12-/m0/s1.
What are the key properties of 5-O-[(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoyl] 1-O-methyl 2-aminopentanedioate?
5-O-[(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoyl] 1-O-methyl 2-aminopentanedioate has a molecular weight of 354.36 g/mol, XLogP of -0.90, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoyl] 1-O-methyl 2-aminopentanedioate is sourced from PubChem (CID 91146124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).