5-amino-2-[iodo-[2-(iodoamino)propanoyl]amino]-5-oxopentanoic acid

C8H13I2N3O4 — CID 166769855

IUPAC5-amino-2-[iodo-[2-(iodoamino)propanoyl]amino]-5-oxopentanoic acid
SMILESCC(NI)C(=O)N(I)C(CCC(N)=O)C(=O)O
InChIInChI=1S/C8H13I2N3O4/c1-4(12-9)7(15)13(10)5(8(16)17)2-3-6(11)14/h4-5,12H,2-3H2,1H3,(H2,11,14)(H,16,17)
InChIKeyUBVKAWPFAYXIJO-UHFFFAOYSA-N
MW469.02 g/mol
LogP0.21
Rot. Bonds7

About 5-amino-2-[iodo-[2-(iodoamino)propanoyl]amino]-5-oxopentanoic acid

5-amino-2-[iodo-[2-(iodoamino)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 166769855) has the molecular formula C8H13I2N3O4 and a molecular weight of 469.02 g/mol. Its IUPAC name is 5-amino-2-[iodo-[2-(iodoamino)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[iodo-[2-(iodoamino)propanoyl]amino]-5-oxopentanoic acid
PubChem CID166769855
Molecular FormulaC8H13I2N3O4
Molecular Weight469.02 g/mol
Exact Mass468.90
IUPAC Name5-amino-2-[iodo-[2-(iodoamino)propanoyl]amino]-5-oxopentanoic acid
SMILESCC(NI)C(=O)N(I)C(CCC(N)=O)C(=O)O
InChIInChI=1S/C8H13I2N3O4/c1-4(12-9)7(15)13(10)5(8(16)17)2-3-6(11)14/h4-5,12H,2-3H2,1H3,(H2,11,14)(H,16,17)
InChIKeyUBVKAWPFAYXIJO-UHFFFAOYSA-N
XLogP0.21
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.02
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(dichloroamino)-5-oxopentanoic acid
CID 21446182
5-amino-2-[(carbamoylamino)-propylamino]-5-oxopentanoic acid
CID 175602366
(4S)-4-[1-iodoethyl(methyl)amino]-6-methyl-5-oxoheptanamide
CID 146233687
(2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid
CID 25232805
(2S)-5-amino-2-[methyl(prop-2-enyl)amino]-5-oxopentanoic acid
CID 87879167
(2S)-5-amino-2-[bis(dodecanoylamino)amino]-5-oxopentanoic acid
CID 135284923
(2S)-5-amino-2-[(1,1-dihydroxyethylamino)-propylamino]-5-oxopentanoic acid
CID 88599002
5-amino-2-[hydroxy(nonadecyl)amino]-5-oxopentanoic acid
CID 134249161
(2S)-5-amino-2-[butyl(dodecyl)amino]-5-oxopentanoic acid
CID 150171158
CID 175857713
CID 175857713
5-amino-2-[2-(2-aminopropanoylamino)propanoylamino]-5-oxopentanoic acid
CID 23077146
(2R)-5-amino-2-(4-aminopentanoylamino)-5-oxopentanoic acid
CID 114006011

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[iodo-[2-(iodoamino)propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[iodo-[2-(iodoamino)propanoyl]amino]-5-oxopentanoic acid (CID 166769855) is 5-amino-2-[iodo-[2-(iodoamino)propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[iodo-[2-(iodoamino)propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[iodo-[2-(iodoamino)propanoyl]amino]-5-oxopentanoic acid is CC(NI)C(=O)N(I)C(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[iodo-[2-(iodoamino)propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is UBVKAWPFAYXIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13I2N3O4/c1-4(12-9)7(15)13(10)5(8(16)17)2-3-6(11)14/h4-5,12H,2-3H2,1H3,(H2,11,14)(H,16,17).
What are the key properties of 5-amino-2-[iodo-[2-(iodoamino)propanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[iodo-[2-(iodoamino)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 469.02 g/mol, XLogP of 0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[iodo-[2-(iodoamino)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 166769855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).