2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-4-methyl-1-oxo-1-propan-2-yloxypentan-2-yl]carbamoylamino]acetic acid

C18H25IN2O6 — CID 46227601

IUPAC2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-4-methyl-1-oxo-1-propan-2-yloxypentan-2-yl]carbamoylamino]acetic acid
SMILESCC(C)C[C@H](NC(=O)NC(C(=O)O)c1ccc(O)c(I)c1)C(=O)OC(C)C
InChIInChI=1S/C18H25IN2O6/c1-9(2)7-13(17(25)27-10(3)4)20-18(26)21-15(16(23)24)11-5-6-14(22)12(19)8-11/h5-6,8-10,13,15,22H,7H2,1-4H3,(H,23,24)(H2,20,21,26)/t13-,15?/m0/s1
InChIKeyUKLPNWBKDWKCMC-CFMCSPIPSA-N
MW492.31 g/mol
LogP2.79
Rot. Bonds8

About 2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-4-methyl-1-oxo-1-propan-2-yloxypentan-2-yl]carbamoylamino]acetic acid

2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-4-methyl-1-oxo-1-propan-2-yloxypentan-2-yl]carbamoylamino]acetic acid (PubChem CID 46227601) has the molecular formula C18H25IN2O6 and a molecular weight of 492.31 g/mol. Its IUPAC name is 2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-4-methyl-1-oxo-1-propan-2-yloxypentan-2-yl]carbamoylamino]acetic acid.

Molecular Properties

Compound Name2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-4-methyl-1-oxo-1-propan-2-yloxypentan-2-yl]carbamoylamino]acetic acid
PubChem CID46227601
Molecular FormulaC18H25IN2O6
Molecular Weight492.31 g/mol
Exact Mass492.08
IUPAC Name2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-4-methyl-1-oxo-1-propan-2-yloxypentan-2-yl]carbamoylamino]acetic acid
SMILESCC(C)C[C@H](NC(=O)NC(C(=O)O)c1ccc(O)c(I)c1)C(=O)OC(C)C
InChIInChI=1S/C18H25IN2O6/c1-9(2)7-13(17(25)27-10(3)4)20-18(26)21-15(16(23)24)11-5-6-14(22)12(19)8-11/h5-6,8-10,13,15,22H,7H2,1-4H3,(H,23,24)(H2,20,21,26)/t13-,15?/m0/s1
InChIKeyUKLPNWBKDWKCMC-CFMCSPIPSA-N
XLogP2.79
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.31
LogP ≤ 52.79
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)-4-methyl-1-oxo-1-propan-2-yloxypentan-2-yl]carbamoylamino]acetic acid?
The IUPAC name of 2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-4-methyl-1-oxo-1-propan-2-yloxypentan-2-yl]carbamoylamino]acetic acid (CID 46227601) is 2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-4-methyl-1-oxo-1-propan-2-yloxypentan-2-yl]carbamoylamino]acetic acid.
What is the SMILES notation for 2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-4-methyl-1-oxo-1-propan-2-yloxypentan-2-yl]carbamoylamino]acetic acid?
The canonical SMILES for 2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-4-methyl-1-oxo-1-propan-2-yloxypentan-2-yl]carbamoylamino]acetic acid is CC(C)C[C@H](NC(=O)NC(C(=O)O)c1ccc(O)c(I)c1)C(=O)OC(C)C.
What is the InChIKey of 2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-4-methyl-1-oxo-1-propan-2-yloxypentan-2-yl]carbamoylamino]acetic acid?
The InChIKey is UKLPNWBKDWKCMC-CFMCSPIPSA-N. The full InChI is InChI=1S/C18H25IN2O6/c1-9(2)7-13(17(25)27-10(3)4)20-18(26)21-15(16(23)24)11-5-6-14(22)12(19)8-11/h5-6,8-10,13,15,22H,7H2,1-4H3,(H,23,24)(H2,20,21,26)/t13-,15?/m0/s1.
What are the key properties of 2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-4-methyl-1-oxo-1-propan-2-yloxypentan-2-yl]carbamoylamino]acetic acid?
2-(4-hydroxy-3-iodophenyl)-2-[[(2S)-4-methyl-1-oxo-1-propan-2-yloxypentan-2-yl]carbamoylamino]acetic acid has a molecular weight of 492.31 g/mol, XLogP of 2.79, 8 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)-4-methyl-1-oxo-1-propan-2-yloxypentan-2-yl]carbamoylamino]acetic acid is sourced from PubChem (CID 46227601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).