(2R)-2-[[3-[(4-iodophenoxy)methyl]benzoyl]amino]-3-methylbutanoic acid

C19H20INO4 — CID 166378252

IUPAC(2R)-2-[[3-[(4-iodophenoxy)methyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)c1cccc(COc2ccc(I)cc2)c1)C(=O)O
InChIInChI=1S/C19H20INO4/c1-12(2)17(19(23)24)21-18(22)14-5-3-4-13(10-14)11-25-16-8-6-15(20)7-9-16/h3-10,12,17H,11H2,1-2H3,(H,21,22)(H,23,24)/t17-/m1/s1
InChIKeyOQDKGPKVTLODKL-QGZVFWFLSA-N
MW453.28 g/mol
LogP3.71
Rot. Bonds7

About (2R)-2-[[3-[(4-iodophenoxy)methyl]benzoyl]amino]-3-methylbutanoic acid

(2R)-2-[[3-[(4-iodophenoxy)methyl]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 166378252) has the molecular formula C19H20INO4 and a molecular weight of 453.28 g/mol. Its IUPAC name is (2R)-2-[[3-[(4-iodophenoxy)methyl]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-[(4-iodophenoxy)methyl]benzoyl]amino]-3-methylbutanoic acid
PubChem CID166378252
Molecular FormulaC19H20INO4
Molecular Weight453.28 g/mol
Exact Mass453.04
IUPAC Name(2R)-2-[[3-[(4-iodophenoxy)methyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)c1cccc(COc2ccc(I)cc2)c1)C(=O)O
InChIInChI=1S/C19H20INO4/c1-12(2)17(19(23)24)21-18(22)14-5-3-4-13(10-14)11-25-16-8-6-15(20)7-9-16/h3-10,12,17H,11H2,1-2H3,(H,21,22)(H,23,24)/t17-/m1/s1
InChIKeyOQDKGPKVTLODKL-QGZVFWFLSA-N
XLogP3.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid
CID 28831811
(2S,3R)-3-hydroxy-2-[[3-(methoxymethyl)benzoyl]amino]butanoic acid
CID 104964995
(2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid
CID 61136776
(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid
CID 61172026
2-[[3-(methoxymethyl)benzoyl]amino]propanoic acid
CID 43170851
3-[(4-propan-2-ylphenoxy)methyl]benzohydrazide
CID 840752
N-[1-(3,4-dimethylphenyl)-3-methylbutyl]-3-(phenoxymethyl)benzamide
CID 141063928
2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 60859011
N-[3-methyl-1-[2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3486870
(2S)-4-methyl-2-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]pentanoic acid
CID 119360777
3-[(4-ethoxyphenoxy)methyl]benzohydrazide
CID 840785
(2S)-2-[[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)benzoyl]amino]-3-methylbutanoic acid
CID 119360221

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[(4-iodophenoxy)methyl]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[3-[(4-iodophenoxy)methyl]benzoyl]amino]-3-methylbutanoic acid (CID 166378252) is (2R)-2-[[3-[(4-iodophenoxy)methyl]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[3-[(4-iodophenoxy)methyl]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[3-[(4-iodophenoxy)methyl]benzoyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)c1cccc(COc2ccc(I)cc2)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[3-[(4-iodophenoxy)methyl]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is OQDKGPKVTLODKL-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20INO4/c1-12(2)17(19(23)24)21-18(22)14-5-3-4-13(10-14)11-25-16-8-6-15(20)7-9-16/h3-10,12,17H,11H2,1-2H3,(H,21,22)(H,23,24)/t17-/m1/s1.
What are the key properties of (2R)-2-[[3-[(4-iodophenoxy)methyl]benzoyl]amino]-3-methylbutanoic acid?
(2R)-2-[[3-[(4-iodophenoxy)methyl]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 453.28 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-[(4-iodophenoxy)methyl]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 166378252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).