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

C17H24INO2S — CID 159354090

IUPAC(2S)-2-amino-11-(4-iodophenyl)-8-sulfanylideneundecanoic acid
SMILESN[C@@H](CCCCCC(=S)CCCc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C17H24INO2S/c18-14-11-9-13(10-12-14)5-4-7-15(22)6-2-1-3-8-16(19)17(20)21/h9-12,16H,1-8,19H2,(H,20,21)/t16-/m0/s1
InChIKeyKVGMWAUOOCGERZ-INIZCTEOSA-N
MW433.36 g/mol
LogP4.35
Rot. Bonds11

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

(2S)-2-amino-11-(4-iodophenyl)-8-sulfanylideneundecanoic acid (PubChem CID 159354090) has the molecular formula C17H24INO2S and a molecular weight of 433.36 g/mol. Its IUPAC name is (2S)-2-amino-11-(4-iodophenyl)-8-sulfanylideneundecanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-11-(4-iodophenyl)-8-sulfanylideneundecanoic acid
PubChem CID159354090
Molecular FormulaC17H24INO2S
Molecular Weight433.36 g/mol
Exact Mass433.06
IUPAC Name(2S)-2-amino-11-(4-iodophenyl)-8-sulfanylideneundecanoic acid
SMILESN[C@@H](CCCCCC(=S)CCCc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C17H24INO2S/c18-14-11-9-13(10-12-14)5-4-7-15(22)6-2-1-3-8-16(19)17(20)21/h9-12,16H,1-8,19H2,(H,20,21)/t16-/m0/s1
InChIKeyKVGMWAUOOCGERZ-INIZCTEOSA-N
XLogP4.35
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-11-(4-iodophenyl)-8-oxoundecanoic acid
CID 159354089
(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
4-(4-iodophenyl)butanoic acid
CID 4645427
2-amino-5-(4-bromophenyl)pentanoic acid
CID 83664406
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
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
4-(4-iodophenyl)butanoate
CID 41097881

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-11-(4-iodophenyl)-8-sulfanylideneundecanoic acid?
The IUPAC name of (2S)-2-amino-11-(4-iodophenyl)-8-sulfanylideneundecanoic acid (CID 159354090) is (2S)-2-amino-11-(4-iodophenyl)-8-sulfanylideneundecanoic acid.
What is the SMILES notation for (2S)-2-amino-11-(4-iodophenyl)-8-sulfanylideneundecanoic acid?
The canonical SMILES for (2S)-2-amino-11-(4-iodophenyl)-8-sulfanylideneundecanoic acid is N[C@@H](CCCCCC(=S)CCCc1ccc(I)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-11-(4-iodophenyl)-8-sulfanylideneundecanoic acid?
The InChIKey is KVGMWAUOOCGERZ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24INO2S/c18-14-11-9-13(10-12-14)5-4-7-15(22)6-2-1-3-8-16(19)17(20)21/h9-12,16H,1-8,19H2,(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-11-(4-iodophenyl)-8-sulfanylideneundecanoic acid?
(2S)-2-amino-11-(4-iodophenyl)-8-sulfanylideneundecanoic acid has a molecular weight of 433.36 g/mol, XLogP of 4.35, 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-sulfanylideneundecanoic acid is sourced from PubChem (CID 159354090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).