(2S)-2-amino-11-(4-iodophenyl)-8-oxoundecanoic acid

C17H24INO3 — CID 159354089

IUPAC(2S)-2-amino-11-(4-iodophenyl)-8-oxoundecanoic acid
SMILESN[C@@H](CCCCCC(=O)CCCc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C17H24INO3/c18-14-11-9-13(10-12-14)5-4-7-15(20)6-2-1-3-8-16(19)17(21)22/h9-12,16H,1-8,19H2,(H,21,22)/t16-/m0/s1
InChIKeyYUKJPPKDOQZAID-INIZCTEOSA-N
MW417.29 g/mol
LogP3.55
Rot. Bonds11

About (2S)-2-amino-11-(4-iodophenyl)-8-oxoundecanoic acid

(2S)-2-amino-11-(4-iodophenyl)-8-oxoundecanoic acid (PubChem CID 159354089) has the molecular formula C17H24INO3 and a molecular weight of 417.29 g/mol. Its IUPAC name is (2S)-2-amino-11-(4-iodophenyl)-8-oxoundecanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-11-(4-iodophenyl)-8-oxoundecanoic acid
PubChem CID159354089
Molecular FormulaC17H24INO3
Molecular Weight417.29 g/mol
Exact Mass417.08
IUPAC Name(2S)-2-amino-11-(4-iodophenyl)-8-oxoundecanoic acid
SMILESN[C@@H](CCCCCC(=O)CCCc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C17H24INO3/c18-14-11-9-13(10-12-14)5-4-7-15(20)6-2-1-3-8-16(19)17(21)22/h9-12,16H,1-8,19H2,(H,21,22)/t16-/m0/s1
InChIKeyYUKJPPKDOQZAID-INIZCTEOSA-N
XLogP3.55
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-11-(4-iodophenyl)-8-sulfanylideneundecanoic acid
CID 159354090
(2R)-2-amino-4-(4-iodophenyl)butanoic acid
CID 172894210
2-amino-7-phenylheptanoic acid
CID 85132413
(2R)-2-amino-7-(4-methylphenyl)heptanoic acid
CID 155670069
2-amino-5-(4-bromophenyl)pentanoic acid
CID 83664406
(2S)-2-amino-8-[4-(1,5-dichloropentan-3-yl)phenyl]-5-oxooctanoic acid
CID 158191606
4-(4-iodophenyl)butanoic acid
CID 4645427
2-amino-5-(4-fluorophenyl)pentanoic acid
CID 83639572
6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid
CID 122466735
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
tert-butyl (2S)-2,6-diamino-10-(4-iodophenyl)-7-oxodecanoate
CID 175997228
1-(4-iodophenyl)-6,6-dimethylheptan-4-one
CID 164972566

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-11-(4-iodophenyl)-8-oxoundecanoic acid?
The IUPAC name of (2S)-2-amino-11-(4-iodophenyl)-8-oxoundecanoic acid (CID 159354089) is (2S)-2-amino-11-(4-iodophenyl)-8-oxoundecanoic acid.
What is the SMILES notation for (2S)-2-amino-11-(4-iodophenyl)-8-oxoundecanoic acid?
The canonical SMILES for (2S)-2-amino-11-(4-iodophenyl)-8-oxoundecanoic acid is N[C@@H](CCCCCC(=O)CCCc1ccc(I)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-11-(4-iodophenyl)-8-oxoundecanoic acid?
The InChIKey is YUKJPPKDOQZAID-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24INO3/c18-14-11-9-13(10-12-14)5-4-7-15(20)6-2-1-3-8-16(19)17(21)22/h9-12,16H,1-8,19H2,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-11-(4-iodophenyl)-8-oxoundecanoic acid?
(2S)-2-amino-11-(4-iodophenyl)-8-oxoundecanoic acid has a molecular weight of 417.29 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-11-(4-iodophenyl)-8-oxoundecanoic acid is sourced from PubChem (CID 159354089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).