(2R,3S)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-3-methyl-4-oxobutanoate

C19H19INO4- — CID 6991094

IUPAC(2R,3S)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-3-methyl-4-oxobutanoate
SMILESCOc1ccc(C[C@@H](C(=O)[O-])[C@H](C)C(=O)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C19H20INO4/c1-12(18(22)21-15-7-5-14(20)6-8-15)17(19(23)24)11-13-3-9-16(25-2)10-4-13/h3-10,12,17H,11H2,1-2H3,(H,21,22)(H,23,24)/p-1/t12-,17+/m0/s1
InChIKeyMWBYZOBNHXRWCS-YVEFUNNKSA-M
MW452.27 g/mol
LogP2.48
Rot. Bonds7

About (2R,3S)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-3-methyl-4-oxobutanoate

(2R,3S)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-3-methyl-4-oxobutanoate (PubChem CID 6991094) has the molecular formula C19H19INO4- and a molecular weight of 452.27 g/mol. Its IUPAC name is (2R,3S)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Name(2R,3S)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-3-methyl-4-oxobutanoate
PubChem CID6991094
Molecular FormulaC19H19INO4-
Molecular Weight452.27 g/mol
Exact Mass452.04
IUPAC Name(2R,3S)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-3-methyl-4-oxobutanoate
SMILESCOc1ccc(C[C@@H](C(=O)[O-])[C@H](C)C(=O)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C19H20INO4/c1-12(18(22)21-15-7-5-14(20)6-8-15)17(19(23)24)11-13-3-9-16(25-2)10-4-13/h3-10,12,17H,11H2,1-2H3,(H,21,22)(H,23,24)/p-1/t12-,17+/m0/s1
InChIKeyMWBYZOBNHXRWCS-YVEFUNNKSA-M
XLogP2.48
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 6969356
(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 6963436
(2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid
CID 768545
N-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide
CID 2952531
4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 4248992
(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 1075184
(2R,3R)-N-(4-ethylphenyl)-3-hydroxy-3-(4-methoxyphenyl)-2-methylpropanamide
CID 96538151
(2R,3S)-3-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyanilino)-2-methyl-4-oxobutanoic acid
CID 1049963
1-(4-methoxyphenyl)-3-[4-(2-sulfanylpropyl)phenyl]urea
CID 137474747
(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
CID 6936206
4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 3133551
1-(4-iodophenyl)-4-(4-methoxyphenyl)butan-2-ol
CID 115802735

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-3-methyl-4-oxobutanoate?
The IUPAC name of (2R,3S)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-3-methyl-4-oxobutanoate (CID 6991094) is (2R,3S)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-3-methyl-4-oxobutanoate.
What is the SMILES notation for (2R,3S)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-3-methyl-4-oxobutanoate?
The canonical SMILES for (2R,3S)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-3-methyl-4-oxobutanoate is COc1ccc(C[C@@H](C(=O)[O-])[C@H](C)C(=O)Nc2ccc(I)cc2)cc1.
What is the InChIKey of (2R,3S)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-3-methyl-4-oxobutanoate?
The InChIKey is MWBYZOBNHXRWCS-YVEFUNNKSA-M. The full InChI is InChI=1S/C19H20INO4/c1-12(18(22)21-15-7-5-14(20)6-8-15)17(19(23)24)11-13-3-9-16(25-2)10-4-13/h3-10,12,17H,11H2,1-2H3,(H,21,22)(H,23,24)/p-1/t12-,17+/m0/s1.
What are the key properties of (2R,3S)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-3-methyl-4-oxobutanoate?
(2R,3S)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-3-methyl-4-oxobutanoate has a molecular weight of 452.27 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 6991094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).