(4R)-4-[2-[(4-iodophenyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid

C15H21IN2O3S — CID 157452569

IUPAC(4R)-4-[2-[(4-iodophenyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid
SMILESC[C@H](CCC(=O)O)NC(=O)NCCSCc1ccc(I)cc1
InChIInChI=1S/C15H21IN2O3S/c1-11(2-7-14(19)20)18-15(21)17-8-9-22-10-12-3-5-13(16)6-4-12/h3-6,11H,2,7-10H2,1H3,(H,19,20)(H2,17,18,21)/t11-/m1/s1
InChIKeyLPNYQKDJXHTERB-LLVKDONJSA-N
MW436.32 g/mol
LogP3.08
Rot. Bonds9

About (4R)-4-[2-[(4-iodophenyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid

(4R)-4-[2-[(4-iodophenyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid (PubChem CID 157452569) has the molecular formula C15H21IN2O3S and a molecular weight of 436.32 g/mol. Its IUPAC name is (4R)-4-[2-[(4-iodophenyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[2-[(4-iodophenyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid
PubChem CID157452569
Molecular FormulaC15H21IN2O3S
Molecular Weight436.32 g/mol
Exact Mass436.03
IUPAC Name(4R)-4-[2-[(4-iodophenyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid
SMILESC[C@H](CCC(=O)O)NC(=O)NCCSCc1ccc(I)cc1
InChIInChI=1S/C15H21IN2O3S/c1-11(2-7-14(19)20)18-15(21)17-8-9-22-10-12-3-5-13(16)6-4-12/h3-6,11H,2,7-10H2,1H3,(H,19,20)(H2,17,18,21)/t11-/m1/s1
InChIKeyLPNYQKDJXHTERB-LLVKDONJSA-N
XLogP3.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 53.08
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-[(4-iodophenyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid?
The IUPAC name of (4R)-4-[2-[(4-iodophenyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid (CID 157452569) is (4R)-4-[2-[(4-iodophenyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (4R)-4-[2-[(4-iodophenyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for (4R)-4-[2-[(4-iodophenyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid is C[C@H](CCC(=O)O)NC(=O)NCCSCc1ccc(I)cc1.
What is the InChIKey of (4R)-4-[2-[(4-iodophenyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid?
The InChIKey is LPNYQKDJXHTERB-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21IN2O3S/c1-11(2-7-14(19)20)18-15(21)17-8-9-22-10-12-3-5-13(16)6-4-12/h3-6,11H,2,7-10H2,1H3,(H,19,20)(H2,17,18,21)/t11-/m1/s1.
What are the key properties of (4R)-4-[2-[(4-iodophenyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid?
(4R)-4-[2-[(4-iodophenyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid has a molecular weight of 436.32 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-[(4-iodophenyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 157452569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).