5-iodopentan-2-yl (2R)-2-amino-3-(4-hydroxypentylsulfanyl)propanoate

C13H26INO3S — CID 57278815

IUPAC5-iodopentan-2-yl (2R)-2-amino-3-(4-hydroxypentylsulfanyl)propanoate
SMILESCC(O)CCCSC[C@H](N)C(=O)OC(C)CCCI
InChIInChI=1S/C13H26INO3S/c1-10(16)5-4-8-19-9-12(15)13(17)18-11(2)6-3-7-14/h10-12,16H,3-9,15H2,1-2H3/t10?,11?,12-/m0/s1
InChIKeyFRDYKDVZFAIKLO-MCIGGMRASA-N
MW403.33 g/mol
LogP2.35
Rot. Bonds11

About 5-iodopentan-2-yl (2R)-2-amino-3-(4-hydroxypentylsulfanyl)propanoate

5-iodopentan-2-yl (2R)-2-amino-3-(4-hydroxypentylsulfanyl)propanoate (PubChem CID 57278815) has the molecular formula C13H26INO3S and a molecular weight of 403.33 g/mol. Its IUPAC name is 5-iodopentan-2-yl (2R)-2-amino-3-(4-hydroxypentylsulfanyl)propanoate.

Molecular Properties

Compound Name5-iodopentan-2-yl (2R)-2-amino-3-(4-hydroxypentylsulfanyl)propanoate
PubChem CID57278815
Molecular FormulaC13H26INO3S
Molecular Weight403.33 g/mol
Exact Mass403.07
IUPAC Name5-iodopentan-2-yl (2R)-2-amino-3-(4-hydroxypentylsulfanyl)propanoate
SMILESCC(O)CCCSC[C@H](N)C(=O)OC(C)CCCI
InChIInChI=1S/C13H26INO3S/c1-10(16)5-4-8-19-9-12(15)13(17)18-11(2)6-3-7-14/h10-12,16H,3-9,15H2,1-2H3/t10?,11?,12-/m0/s1
InChIKeyFRDYKDVZFAIKLO-MCIGGMRASA-N
XLogP2.35
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodopentan-2-yl (2R)-2-amino-3-(4-hydroxypentylsulfanyl)propanoate?
The IUPAC name of 5-iodopentan-2-yl (2R)-2-amino-3-(4-hydroxypentylsulfanyl)propanoate (CID 57278815) is 5-iodopentan-2-yl (2R)-2-amino-3-(4-hydroxypentylsulfanyl)propanoate.
What is the SMILES notation for 5-iodopentan-2-yl (2R)-2-amino-3-(4-hydroxypentylsulfanyl)propanoate?
The canonical SMILES for 5-iodopentan-2-yl (2R)-2-amino-3-(4-hydroxypentylsulfanyl)propanoate is CC(O)CCCSC[C@H](N)C(=O)OC(C)CCCI.
What is the InChIKey of 5-iodopentan-2-yl (2R)-2-amino-3-(4-hydroxypentylsulfanyl)propanoate?
The InChIKey is FRDYKDVZFAIKLO-MCIGGMRASA-N. The full InChI is InChI=1S/C13H26INO3S/c1-10(16)5-4-8-19-9-12(15)13(17)18-11(2)6-3-7-14/h10-12,16H,3-9,15H2,1-2H3/t10?,11?,12-/m0/s1.
What are the key properties of 5-iodopentan-2-yl (2R)-2-amino-3-(4-hydroxypentylsulfanyl)propanoate?
5-iodopentan-2-yl (2R)-2-amino-3-(4-hydroxypentylsulfanyl)propanoate has a molecular weight of 403.33 g/mol, XLogP of 2.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodopentan-2-yl (2R)-2-amino-3-(4-hydroxypentylsulfanyl)propanoate is sourced from PubChem (CID 57278815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).