(2S)-2-[ethyl(methyl)amino]-4-(2-iodo-5-phenylmethoxyphenyl)butanoic acid

C20H24INO3 — CID 59688144

IUPAC(2S)-2-[ethyl(methyl)amino]-4-(2-iodo-5-phenylmethoxyphenyl)butanoic acid
SMILESCCN(C)[C@@H](CCc1cc(OCc2ccccc2)ccc1I)C(=O)O
InChIInChI=1S/C20H24INO3/c1-3-22(2)19(20(23)24)12-9-16-13-17(10-11-18(16)21)25-14-15-7-5-4-6-8-15/h4-8,10-11,13,19H,3,9,12,14H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyPYJFEDXIBZVQDD-IBGZPJMESA-N
MW453.32 g/mol
LogP4.21
Rot. Bonds9

About (2S)-2-[ethyl(methyl)amino]-4-(2-iodo-5-phenylmethoxyphenyl)butanoic acid

(2S)-2-[ethyl(methyl)amino]-4-(2-iodo-5-phenylmethoxyphenyl)butanoic acid (PubChem CID 59688144) has the molecular formula C20H24INO3 and a molecular weight of 453.32 g/mol. Its IUPAC name is (2S)-2-[ethyl(methyl)amino]-4-(2-iodo-5-phenylmethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[ethyl(methyl)amino]-4-(2-iodo-5-phenylmethoxyphenyl)butanoic acid
PubChem CID59688144
Molecular FormulaC20H24INO3
Molecular Weight453.32 g/mol
Exact Mass453.08
IUPAC Name(2S)-2-[ethyl(methyl)amino]-4-(2-iodo-5-phenylmethoxyphenyl)butanoic acid
SMILESCCN(C)[C@@H](CCc1cc(OCc2ccccc2)ccc1I)C(=O)O
InChIInChI=1S/C20H24INO3/c1-3-22(2)19(20(23)24)12-9-16-13-17(10-11-18(16)21)25-14-15-7-5-4-6-8-15/h4-8,10-11,13,19H,3,9,12,14H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyPYJFEDXIBZVQDD-IBGZPJMESA-N
XLogP4.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[ethyl(methyl)amino]-4-(2-iodo-5-phenylmethoxyphenyl)butanoic acid?
The IUPAC name of (2S)-2-[ethyl(methyl)amino]-4-(2-iodo-5-phenylmethoxyphenyl)butanoic acid (CID 59688144) is (2S)-2-[ethyl(methyl)amino]-4-(2-iodo-5-phenylmethoxyphenyl)butanoic acid.
What is the SMILES notation for (2S)-2-[ethyl(methyl)amino]-4-(2-iodo-5-phenylmethoxyphenyl)butanoic acid?
The canonical SMILES for (2S)-2-[ethyl(methyl)amino]-4-(2-iodo-5-phenylmethoxyphenyl)butanoic acid is CCN(C)[C@@H](CCc1cc(OCc2ccccc2)ccc1I)C(=O)O.
What is the InChIKey of (2S)-2-[ethyl(methyl)amino]-4-(2-iodo-5-phenylmethoxyphenyl)butanoic acid?
The InChIKey is PYJFEDXIBZVQDD-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24INO3/c1-3-22(2)19(20(23)24)12-9-16-13-17(10-11-18(16)21)25-14-15-7-5-4-6-8-15/h4-8,10-11,13,19H,3,9,12,14H2,1-2H3,(H,23,24)/t19-/m0/s1.
What are the key properties of (2S)-2-[ethyl(methyl)amino]-4-(2-iodo-5-phenylmethoxyphenyl)butanoic acid?
(2S)-2-[ethyl(methyl)amino]-4-(2-iodo-5-phenylmethoxyphenyl)butanoic acid has a molecular weight of 453.32 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[ethyl(methyl)amino]-4-(2-iodo-5-phenylmethoxyphenyl)butanoic acid is sourced from PubChem (CID 59688144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).