(2R)-2-amino-6-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]hexanoic acid

C16H19N3O5 — CID 71450757

IUPAC(2R)-2-amino-6-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]hexanoic acid
SMILESN[C@H](CCCCNC(=O)C(=O)c1c[nH]c2cc(O)ccc12)C(=O)O
InChIInChI=1S/C16H19N3O5/c17-12(16(23)24)3-1-2-6-18-15(22)14(21)11-8-19-13-7-9(20)4-5-10(11)13/h4-5,7-8,12,19-20H,1-3,6,17H2,(H,18,22)(H,23,24)/t12-/m1/s1
InChIKeyRPUXHQDDBAUWRH-GFCCVEGCSA-N
MW333.34 g/mol
LogP0.75
Rot. Bonds8

About (2R)-2-amino-6-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]hexanoic acid

(2R)-2-amino-6-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]hexanoic acid (PubChem CID 71450757) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is (2R)-2-amino-6-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-6-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]hexanoic acid
PubChem CID71450757
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name(2R)-2-amino-6-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]hexanoic acid
SMILESN[C@H](CCCCNC(=O)C(=O)c1c[nH]c2cc(O)ccc12)C(=O)O
InChIInChI=1S/C16H19N3O5/c17-12(16(23)24)3-1-2-6-18-15(22)14(21)11-8-19-13-7-9(20)4-5-10(11)13/h4-5,7-8,12,19-20H,1-3,6,17H2,(H,18,22)(H,23,24)/t12-/m1/s1
InChIKeyRPUXHQDDBAUWRH-GFCCVEGCSA-N
XLogP0.75
TPSA145.51 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-6-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]hexanoic acid?
The IUPAC name of (2R)-2-amino-6-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]hexanoic acid (CID 71450757) is (2R)-2-amino-6-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]hexanoic acid.
What is the SMILES notation for (2R)-2-amino-6-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]hexanoic acid?
The canonical SMILES for (2R)-2-amino-6-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]hexanoic acid is N[C@H](CCCCNC(=O)C(=O)c1c[nH]c2cc(O)ccc12)C(=O)O.
What is the InChIKey of (2R)-2-amino-6-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]hexanoic acid?
The InChIKey is RPUXHQDDBAUWRH-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19N3O5/c17-12(16(23)24)3-1-2-6-18-15(22)14(21)11-8-19-13-7-9(20)4-5-10(11)13/h4-5,7-8,12,19-20H,1-3,6,17H2,(H,18,22)(H,23,24)/t12-/m1/s1.
What are the key properties of (2R)-2-amino-6-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]hexanoic acid?
(2R)-2-amino-6-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]hexanoic acid has a molecular weight of 333.34 g/mol, XLogP of 0.75, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-6-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]hexanoic acid is sourced from PubChem (CID 71450757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).