2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid

C16H21IN2O6 — CID 46227587

IUPAC2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)NC(C(=O)O)c1ccc(O)c(I)c1
InChIInChI=1S/C16H21IN2O6/c1-8(2)6-11(15(23)25-3)18-16(24)19-13(14(21)22)9-4-5-12(20)10(17)7-9/h4-5,7-8,11,13,20H,6H2,1-3H3,(H,21,22)(H2,18,19,24)/t11-,13?/m0/s1
InChIKeyOGJKLURHBXZFKE-AMGKYWFPSA-N
MW464.26 g/mol
LogP2.01
Rot. Bonds7

About 2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid

2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid (PubChem CID 46227587) has the molecular formula C16H21IN2O6 and a molecular weight of 464.26 g/mol. Its IUPAC name is 2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid.

Molecular Properties

Compound Name2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid
PubChem CID46227587
Molecular FormulaC16H21IN2O6
Molecular Weight464.26 g/mol
Exact Mass464.04
IUPAC Name2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)NC(C(=O)O)c1ccc(O)c(I)c1
InChIInChI=1S/C16H21IN2O6/c1-8(2)6-11(15(23)25-3)18-16(24)19-13(14(21)22)9-4-5-12(20)10(17)7-9/h4-5,7-8,11,13,20H,6H2,1-3H3,(H,21,22)(H2,18,19,24)/t11-,13?/m0/s1
InChIKeyOGJKLURHBXZFKE-AMGKYWFPSA-N
XLogP2.01
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.26
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid?
The IUPAC name of 2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid (CID 46227587) is 2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid.
What is the SMILES notation for 2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid?
The canonical SMILES for 2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid is COC(=O)[C@H](CC(C)C)NC(=O)NC(C(=O)O)c1ccc(O)c(I)c1.
What is the InChIKey of 2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid?
The InChIKey is OGJKLURHBXZFKE-AMGKYWFPSA-N. The full InChI is InChI=1S/C16H21IN2O6/c1-8(2)6-11(15(23)25-3)18-16(24)19-13(14(21)22)9-4-5-12(20)10(17)7-9/h4-5,7-8,11,13,20H,6H2,1-3H3,(H,21,22)(H2,18,19,24)/t11-,13?/m0/s1.
What are the key properties of 2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid?
2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid has a molecular weight of 464.26 g/mol, XLogP of 2.01, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]acetic acid is sourced from PubChem (CID 46227587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).