(3S)-3-[(4-chlorophenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoate

C17H14ClINO3- — CID 6967220

IUPAC(3S)-3-[(4-chlorophenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoate
SMILESO=C([O-])C[C@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1I
InChIInChI=1S/C17H15ClINO3/c18-13-7-5-11(6-8-13)9-12(10-16(21)22)17(23)20-15-4-2-1-3-14(15)19/h1-8,12H,9-10H2,(H,20,23)(H,21,22)/p-1/t12-/m0/s1
InChIKeyXGYSGLLEFCOPHM-LBPRGKRZSA-M
MW442.66 g/mol
LogP2.88
Rot. Bonds6

About (3S)-3-[(4-chlorophenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoate

(3S)-3-[(4-chlorophenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoate (PubChem CID 6967220) has the molecular formula C17H14ClINO3- and a molecular weight of 442.66 g/mol. Its IUPAC name is (3S)-3-[(4-chlorophenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(3S)-3-[(4-chlorophenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoate
PubChem CID6967220
Molecular FormulaC17H14ClINO3-
Molecular Weight442.66 g/mol
Exact Mass441.97
IUPAC Name(3S)-3-[(4-chlorophenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoate
SMILESO=C([O-])C[C@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1I
InChIInChI=1S/C17H15ClINO3/c18-13-7-5-11(6-8-13)9-12(10-16(21)22)17(23)20-15-4-2-1-3-14(15)19/h1-8,12H,9-10H2,(H,20,23)(H,21,22)/p-1/t12-/m0/s1
InChIKeyXGYSGLLEFCOPHM-LBPRGKRZSA-M
XLogP2.88
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.66
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 6967218
(3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 6940823
(3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7446194
4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid
CID 3122015
3-[(2-iodophenyl)carbamoyl]-4-phenylpentanoate
CID 3397638
(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
CID 6936206
(3S)-4-(benzylamino)-3-[(4-bromophenyl)methyl]-4-oxobutanoate
CID 6979206
(3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 7745730
(3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid
CID 7340434
(3R)-4-(2,5-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 7349075
(2S)-2-amino-N-(2-iodophenyl)propanamide
CID 28882935
1-(5-chloro-2-methylphenyl)-3-(2-iodophenyl)urea
CID 108868918

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-chlorophenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoate?
The IUPAC name of (3S)-3-[(4-chlorophenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoate (CID 6967220) is (3S)-3-[(4-chlorophenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoate.
What is the SMILES notation for (3S)-3-[(4-chlorophenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoate?
The canonical SMILES for (3S)-3-[(4-chlorophenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoate is O=C([O-])C[C@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1I.
What is the InChIKey of (3S)-3-[(4-chlorophenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoate?
The InChIKey is XGYSGLLEFCOPHM-LBPRGKRZSA-M. The full InChI is InChI=1S/C17H15ClINO3/c18-13-7-5-11(6-8-13)9-12(10-16(21)22)17(23)20-15-4-2-1-3-14(15)19/h1-8,12H,9-10H2,(H,20,23)(H,21,22)/p-1/t12-/m0/s1.
What are the key properties of (3S)-3-[(4-chlorophenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoate?
(3S)-3-[(4-chlorophenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoate has a molecular weight of 442.66 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-chlorophenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoate is sourced from PubChem (CID 6967220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).