(2R)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C16H14N4O5 — CID 71459806

IUPAC(2R)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(N[C@H](Cc1cnc[nH]1)C(=O)O)C(=O)c1c[nH]c2cc(O)ccc12
InChIInChI=1S/C16H14N4O5/c21-9-1-2-10-11(6-18-12(10)4-9)14(22)15(23)20-13(16(24)25)3-8-5-17-7-19-8/h1-2,4-7,13,18,21H,3H2,(H,17,19)(H,20,23)(H,24,25)/t13-/m1/s1
InChIKeyRCEBSNMGLWSPQZ-CYBMUJFWSA-N
MW342.31 g/mol
LogP0.59
Rot. Bonds6

About (2R)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2R)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 71459806) has the molecular formula C16H14N4O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is (2R)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID71459806
Molecular FormulaC16H14N4O5
Molecular Weight342.31 g/mol
Exact Mass342.10
IUPAC Name(2R)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(N[C@H](Cc1cnc[nH]1)C(=O)O)C(=O)c1c[nH]c2cc(O)ccc12
InChIInChI=1S/C16H14N4O5/c21-9-1-2-10-11(6-18-12(10)4-9)14(22)15(23)20-13(16(24)25)3-8-5-17-7-19-8/h1-2,4-7,13,18,21H,3H2,(H,17,19)(H,20,23)(H,24,25)/t13-/m1/s1
InChIKeyRCEBSNMGLWSPQZ-CYBMUJFWSA-N
XLogP0.59
TPSA148.17 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 50.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 71459806) is (2R)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(N[C@H](Cc1cnc[nH]1)C(=O)O)C(=O)c1c[nH]c2cc(O)ccc12.
What is the InChIKey of (2R)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is RCEBSNMGLWSPQZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H14N4O5/c21-9-1-2-10-11(6-18-12(10)4-9)14(22)15(23)20-13(16(24)25)3-8-5-17-7-19-8/h1-2,4-7,13,18,21H,3H2,(H,17,19)(H,20,23)(H,24,25)/t13-/m1/s1.
What are the key properties of (2R)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 342.31 g/mol, XLogP of 0.59, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 71459806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).