6-amino-2-[tert-butyl-[4-(4-iodophenyl)butanoyl]amino]hexanoic acid

C20H31IN2O3 — CID 174985206

IUPAC6-amino-2-[tert-butyl-[4-(4-iodophenyl)butanoyl]amino]hexanoic acid
SMILESCC(C)(C)N(C(=O)CCCc1ccc(I)cc1)C(CCCCN)C(=O)O
InChIInChI=1S/C20H31IN2O3/c1-20(2,3)23(17(19(25)26)8-4-5-14-22)18(24)9-6-7-15-10-12-16(21)13-11-15/h10-13,17H,4-9,14,22H2,1-3H3,(H,25,26)
InChIKeyLAYNFFTYMFRVOV-UHFFFAOYSA-N
MW474.38 g/mol
LogP3.82
Rot. Bonds10

About 6-amino-2-[tert-butyl-[4-(4-iodophenyl)butanoyl]amino]hexanoic acid

6-amino-2-[tert-butyl-[4-(4-iodophenyl)butanoyl]amino]hexanoic acid (PubChem CID 174985206) has the molecular formula C20H31IN2O3 and a molecular weight of 474.38 g/mol. Its IUPAC name is 6-amino-2-[tert-butyl-[4-(4-iodophenyl)butanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[tert-butyl-[4-(4-iodophenyl)butanoyl]amino]hexanoic acid
PubChem CID174985206
Molecular FormulaC20H31IN2O3
Molecular Weight474.38 g/mol
Exact Mass474.14
IUPAC Name6-amino-2-[tert-butyl-[4-(4-iodophenyl)butanoyl]amino]hexanoic acid
SMILESCC(C)(C)N(C(=O)CCCc1ccc(I)cc1)C(CCCCN)C(=O)O
InChIInChI=1S/C20H31IN2O3/c1-20(2,3)23(17(19(25)26)8-4-5-14-22)18(24)9-6-7-15-10-12-16(21)13-11-15/h10-13,17H,4-9,14,22H2,1-3H3,(H,25,26)
InChIKeyLAYNFFTYMFRVOV-UHFFFAOYSA-N
XLogP3.82
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 53.82
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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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[tert-butyl-[4-(4-iodophenyl)butanoyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[tert-butyl-[4-(4-iodophenyl)butanoyl]amino]hexanoic acid (CID 174985206) is 6-amino-2-[tert-butyl-[4-(4-iodophenyl)butanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[tert-butyl-[4-(4-iodophenyl)butanoyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[tert-butyl-[4-(4-iodophenyl)butanoyl]amino]hexanoic acid is CC(C)(C)N(C(=O)CCCc1ccc(I)cc1)C(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[tert-butyl-[4-(4-iodophenyl)butanoyl]amino]hexanoic acid?
The InChIKey is LAYNFFTYMFRVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31IN2O3/c1-20(2,3)23(17(19(25)26)8-4-5-14-22)18(24)9-6-7-15-10-12-16(21)13-11-15/h10-13,17H,4-9,14,22H2,1-3H3,(H,25,26).
What are the key properties of 6-amino-2-[tert-butyl-[4-(4-iodophenyl)butanoyl]amino]hexanoic acid?
6-amino-2-[tert-butyl-[4-(4-iodophenyl)butanoyl]amino]hexanoic acid has a molecular weight of 474.38 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[tert-butyl-[4-(4-iodophenyl)butanoyl]amino]hexanoic acid is sourced from PubChem (CID 174985206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).