4-[3-[(5-amino-3,4-diiodohexa-1,5-dien-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid

C17H30I2N2O3 — CID 129157443

IUPAC4-[3-[(5-amino-3,4-diiodohexa-1,5-dien-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid
SMILESC=C(N)C(I)C(I)C(=C)NC(C)(C)CCOC(C)(C)CCC(=O)O
InChIInChI=1S/C17H30I2N2O3/c1-11(20)14(18)15(19)12(2)21-16(3,4)9-10-24-17(5,6)8-7-13(22)23/h14-15,21H,1-2,7-10,20H2,3-6H3,(H,22,23)
InChIKeyVTNFTQJTQPWHFC-UHFFFAOYSA-N
MW564.25 g/mol
LogP4.00
Rot. Bonds12

About 4-[3-[(5-amino-3,4-diiodohexa-1,5-dien-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid

4-[3-[(5-amino-3,4-diiodohexa-1,5-dien-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid (PubChem CID 129157443) has the molecular formula C17H30I2N2O3 and a molecular weight of 564.25 g/mol. Its IUPAC name is 4-[3-[(5-amino-3,4-diiodohexa-1,5-dien-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[3-[(5-amino-3,4-diiodohexa-1,5-dien-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid
PubChem CID129157443
Molecular FormulaC17H30I2N2O3
Molecular Weight564.25 g/mol
Exact Mass564.03
IUPAC Name4-[3-[(5-amino-3,4-diiodohexa-1,5-dien-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid
SMILESC=C(N)C(I)C(I)C(=C)NC(C)(C)CCOC(C)(C)CCC(=O)O
InChIInChI=1S/C17H30I2N2O3/c1-11(20)14(18)15(19)12(2)21-16(3,4)9-10-24-17(5,6)8-7-13(22)23/h14-15,21H,1-2,7-10,20H2,3-6H3,(H,22,23)
InChIKeyVTNFTQJTQPWHFC-UHFFFAOYSA-N
XLogP4.00
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.25
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-[(5-amino-3,4-diiodohexa-1,5-dien-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid
CID 129177449
4-methyl-4-[3-methyl-3-(pent-4-ynoylamino)butoxy]pentanoic acid
CID 145419739
5-[3-[(2-aminooxyacetyl)amino]-3-methylbutoxy]-5-methylhexanoic acid
CID 90800865
4-[3-(2-methoxyethoxy)-3-methylbutoxy]-4-methylpentanoic acid
CID 142009252
4-methyl-4-(3-methylbutoxy)pentanoic acid
CID 89044410
N-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]acetamide
CID 144960921
N-[4-(2,5-dimethylhexan-2-yloxy)-2-methylbutan-2-yl]acetamide
CID 139539922
1-[4-(4-iodo-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-3-methylurea
CID 144955514
ethane;4-methyl-N-[2-methyl-4-[2-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]butan-2-yl]oxybutan-2-yl]pentanamide
CID 156817336
4-(3-amino-3-methylbutoxy)-N-(4-hydroxy-2-methylbutan-2-yl)-4-methylpentanamide;2,2-dimethylpropane
CID 155698441
[5-(2-aminoethoxy)-2,5-dimethylhexan-2-yl]carbamic acid
CID 175166936
N-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]acetamide;propane
CID 144742441

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-amino-3,4-diiodohexa-1,5-dien-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid?
The IUPAC name of 4-[3-[(5-amino-3,4-diiodohexa-1,5-dien-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid (CID 129157443) is 4-[3-[(5-amino-3,4-diiodohexa-1,5-dien-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid.
What is the SMILES notation for 4-[3-[(5-amino-3,4-diiodohexa-1,5-dien-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid?
The canonical SMILES for 4-[3-[(5-amino-3,4-diiodohexa-1,5-dien-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid is C=C(N)C(I)C(I)C(=C)NC(C)(C)CCOC(C)(C)CCC(=O)O.
What is the InChIKey of 4-[3-[(5-amino-3,4-diiodohexa-1,5-dien-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid?
The InChIKey is VTNFTQJTQPWHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30I2N2O3/c1-11(20)14(18)15(19)12(2)21-16(3,4)9-10-24-17(5,6)8-7-13(22)23/h14-15,21H,1-2,7-10,20H2,3-6H3,(H,22,23).
What are the key properties of 4-[3-[(5-amino-3,4-diiodohexa-1,5-dien-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid?
4-[3-[(5-amino-3,4-diiodohexa-1,5-dien-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid has a molecular weight of 564.25 g/mol, XLogP of 4.00, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5-amino-3,4-diiodohexa-1,5-dien-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid is sourced from PubChem (CID 129157443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).