methyl (2S)-2-benzamido-6-[(2,3-dihydroxybenzoyl)amino]hexanoate

C21H24N2O6 — CID 25061365

IUPACmethyl (2S)-2-benzamido-6-[(2,3-dihydroxybenzoyl)amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1ccccc1
InChIInChI=1S/C21H24N2O6/c1-29-21(28)16(23-19(26)14-8-3-2-4-9-14)11-5-6-13-22-20(27)15-10-7-12-17(24)18(15)25/h2-4,7-10,12,16,24-25H,5-6,11,13H2,1H3,(H,22,27)(H,23,26)/t16-/m0/s1
InChIKeyDDMXJNUMEOKUJJ-INIZCTEOSA-N
MW400.43 g/mol
LogP1.97
Rot. Bonds9

About methyl (2S)-2-benzamido-6-[(2,3-dihydroxybenzoyl)amino]hexanoate

methyl (2S)-2-benzamido-6-[(2,3-dihydroxybenzoyl)amino]hexanoate (PubChem CID 25061365) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl (2S)-2-benzamido-6-[(2,3-dihydroxybenzoyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-benzamido-6-[(2,3-dihydroxybenzoyl)amino]hexanoate
PubChem CID25061365
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Namemethyl (2S)-2-benzamido-6-[(2,3-dihydroxybenzoyl)amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1ccccc1
InChIInChI=1S/C21H24N2O6/c1-29-21(28)16(23-19(26)14-8-3-2-4-9-14)11-5-6-13-22-20(27)15-10-7-12-17(24)18(15)25/h2-4,7-10,12,16,24-25H,5-6,11,13H2,1H3,(H,22,27)(H,23,26)/t16-/m0/s1
InChIKeyDDMXJNUMEOKUJJ-INIZCTEOSA-N
XLogP1.97
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-benzamido-6-[(2,3-dihydroxybenzoyl)amino]hexanoate?
The IUPAC name of methyl (2S)-2-benzamido-6-[(2,3-dihydroxybenzoyl)amino]hexanoate (CID 25061365) is methyl (2S)-2-benzamido-6-[(2,3-dihydroxybenzoyl)amino]hexanoate.
What is the SMILES notation for methyl (2S)-2-benzamido-6-[(2,3-dihydroxybenzoyl)amino]hexanoate?
The canonical SMILES for methyl (2S)-2-benzamido-6-[(2,3-dihydroxybenzoyl)amino]hexanoate is COC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-benzamido-6-[(2,3-dihydroxybenzoyl)amino]hexanoate?
The InChIKey is DDMXJNUMEOKUJJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-29-21(28)16(23-19(26)14-8-3-2-4-9-14)11-5-6-13-22-20(27)15-10-7-12-17(24)18(15)25/h2-4,7-10,12,16,24-25H,5-6,11,13H2,1H3,(H,22,27)(H,23,26)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-benzamido-6-[(2,3-dihydroxybenzoyl)amino]hexanoate?
methyl (2S)-2-benzamido-6-[(2,3-dihydroxybenzoyl)amino]hexanoate has a molecular weight of 400.43 g/mol, XLogP of 1.97, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzamido-6-[(2,3-dihydroxybenzoyl)amino]hexanoate is sourced from PubChem (CID 25061365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).