3-[(2-iodophenyl)carbamoyl]-4-phenylpentanoate

C18H17INO3- — CID 3397638

IUPAC3-[(2-iodophenyl)carbamoyl]-4-phenylpentanoate
SMILESCC(c1ccccc1)C(CC(=O)[O-])C(=O)Nc1ccccc1I
InChIInChI=1S/C18H18INO3/c1-12(13-7-3-2-4-8-13)14(11-17(21)22)18(23)20-16-10-6-5-9-15(16)19/h2-10,12,14H,11H2,1H3,(H,20,23)(H,21,22)/p-1
InChIKeyVQUINECQBRQAAO-UHFFFAOYSA-M
MW422.24 g/mol
LogP2.79
Rot. Bonds6

About 3-[(2-iodophenyl)carbamoyl]-4-phenylpentanoate

3-[(2-iodophenyl)carbamoyl]-4-phenylpentanoate (PubChem CID 3397638) has the molecular formula C18H17INO3- and a molecular weight of 422.24 g/mol. Its IUPAC name is 3-[(2-iodophenyl)carbamoyl]-4-phenylpentanoate.

Molecular Properties

Compound Name3-[(2-iodophenyl)carbamoyl]-4-phenylpentanoate
PubChem CID3397638
Molecular FormulaC18H17INO3-
Molecular Weight422.24 g/mol
Exact Mass422.03
IUPAC Name3-[(2-iodophenyl)carbamoyl]-4-phenylpentanoate
SMILESCC(c1ccccc1)C(CC(=O)[O-])C(=O)Nc1ccccc1I
InChIInChI=1S/C18H18INO3/c1-12(13-7-3-2-4-8-13)14(11-17(21)22)18(23)20-16-10-6-5-9-15(16)19/h2-10,12,14H,11H2,1H3,(H,20,23)(H,21,22)/p-1
InChIKeyVQUINECQBRQAAO-UHFFFAOYSA-M
XLogP2.79
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 52.79
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

(2R)-4-(2-iodoanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 1117855
4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid
CID 3128931
3-[(3-chloro-2-methylphenyl)carbamoyl]-4-phenylpentanoic acid
CID 3310163
(2S)-2-amino-N-(2-iodophenyl)propanamide
CID 28882935
(3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 6967218
(3S)-3-[(4-chlorophenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoate
CID 6967220
(2S)-N-(2-iodophenyl)-2-methylsulfanylpropanamide
CID 38886412
(2R)-N-(2-iodophenyl)-2-phenoxypropanamide
CID 1124071
(2R)-4-anilino-4-oxo-2-[(1R)-1-phenylethyl]butanoate
CID 6944580
(3S,4R)-3-(benzylcarbamoyl)-4-phenylpentanoic acid
CID 805106
2-(2-iodoanilino)-3-methylbutanoic acid
CID 103236993
(3S)-3-phenylbutanoate
CID 6950118

Frequently Asked Questions

What is the IUPAC name of 3-[(2-iodophenyl)carbamoyl]-4-phenylpentanoate?
The IUPAC name of 3-[(2-iodophenyl)carbamoyl]-4-phenylpentanoate (CID 3397638) is 3-[(2-iodophenyl)carbamoyl]-4-phenylpentanoate.
What is the SMILES notation for 3-[(2-iodophenyl)carbamoyl]-4-phenylpentanoate?
The canonical SMILES for 3-[(2-iodophenyl)carbamoyl]-4-phenylpentanoate is CC(c1ccccc1)C(CC(=O)[O-])C(=O)Nc1ccccc1I.
What is the InChIKey of 3-[(2-iodophenyl)carbamoyl]-4-phenylpentanoate?
The InChIKey is VQUINECQBRQAAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18INO3/c1-12(13-7-3-2-4-8-13)14(11-17(21)22)18(23)20-16-10-6-5-9-15(16)19/h2-10,12,14H,11H2,1H3,(H,20,23)(H,21,22)/p-1.
What are the key properties of 3-[(2-iodophenyl)carbamoyl]-4-phenylpentanoate?
3-[(2-iodophenyl)carbamoyl]-4-phenylpentanoate has a molecular weight of 422.24 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-iodophenyl)carbamoyl]-4-phenylpentanoate is sourced from PubChem (CID 3397638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).