5-(4-aminopentanoylamino)-6-dimethylarsanylsulfanyl-4-oxohexanoic acid

C13H25AsN2O4S — CID 58066883

IUPAC5-(4-aminopentanoylamino)-6-dimethylarsanylsulfanyl-4-oxohexanoic acid
SMILESCC(N)CCC(=O)NC(CS[As](C)C)C(=O)CCC(=O)O
InChIInChI=1S/C13H25AsN2O4S/c1-9(15)4-6-12(18)16-10(8-21-14(2)3)11(17)5-7-13(19)20/h9-10H,4-8,15H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyKXZUUBRGMSOQNX-UHFFFAOYSA-N
MW380.34 g/mol
LogP1.02
Rot. Bonds11

About 5-(4-aminopentanoylamino)-6-dimethylarsanylsulfanyl-4-oxohexanoic acid

5-(4-aminopentanoylamino)-6-dimethylarsanylsulfanyl-4-oxohexanoic acid (PubChem CID 58066883) has the molecular formula C13H25AsN2O4S and a molecular weight of 380.34 g/mol. Its IUPAC name is 5-(4-aminopentanoylamino)-6-dimethylarsanylsulfanyl-4-oxohexanoic acid.

Molecular Properties

Compound Name5-(4-aminopentanoylamino)-6-dimethylarsanylsulfanyl-4-oxohexanoic acid
PubChem CID58066883
Molecular FormulaC13H25AsN2O4S
Molecular Weight380.34 g/mol
Exact Mass380.08
IUPAC Name5-(4-aminopentanoylamino)-6-dimethylarsanylsulfanyl-4-oxohexanoic acid
SMILESCC(N)CCC(=O)NC(CS[As](C)C)C(=O)CCC(=O)O
InChIInChI=1S/C13H25AsN2O4S/c1-9(15)4-6-12(18)16-10(8-21-14(2)3)11(17)5-7-13(19)20/h9-10H,4-8,15H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyKXZUUBRGMSOQNX-UHFFFAOYSA-N
XLogP1.02
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(5-aminohexanoylamino)hexanedioic acid
CID 107835557
(2R)-5-amino-2-(4-aminopentanoylamino)-5-oxopentanoic acid
CID 114006011
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[methyl(trideuteriomethyl)arsanyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 171382235
(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-(4-methylphenyl)sulfonylsulfanyl-4-oxohexanoic acid
CID 159320071
5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-[2-chloro-5-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyl-4-oxohexanoic acid
CID 159921374
4-aminopentanoic acid;ethane
CID 143436801
2-(5-aminohexanoylamino)butanoic acid
CID 82851641
2-(4-aminopentanoylamino)-5-methoxypentanoic acid
CID 81077924
(2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid
CID 87289628
(2R)-2-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 71728417
(2S)-2-(5-aminohexanoylamino)hexanoic acid
CID 107146995
18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 162681415

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminopentanoylamino)-6-dimethylarsanylsulfanyl-4-oxohexanoic acid?
The IUPAC name of 5-(4-aminopentanoylamino)-6-dimethylarsanylsulfanyl-4-oxohexanoic acid (CID 58066883) is 5-(4-aminopentanoylamino)-6-dimethylarsanylsulfanyl-4-oxohexanoic acid.
What is the SMILES notation for 5-(4-aminopentanoylamino)-6-dimethylarsanylsulfanyl-4-oxohexanoic acid?
The canonical SMILES for 5-(4-aminopentanoylamino)-6-dimethylarsanylsulfanyl-4-oxohexanoic acid is CC(N)CCC(=O)NC(CS[As](C)C)C(=O)CCC(=O)O.
What is the InChIKey of 5-(4-aminopentanoylamino)-6-dimethylarsanylsulfanyl-4-oxohexanoic acid?
The InChIKey is KXZUUBRGMSOQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25AsN2O4S/c1-9(15)4-6-12(18)16-10(8-21-14(2)3)11(17)5-7-13(19)20/h9-10H,4-8,15H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 5-(4-aminopentanoylamino)-6-dimethylarsanylsulfanyl-4-oxohexanoic acid?
5-(4-aminopentanoylamino)-6-dimethylarsanylsulfanyl-4-oxohexanoic acid has a molecular weight of 380.34 g/mol, XLogP of 1.02, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminopentanoylamino)-6-dimethylarsanylsulfanyl-4-oxohexanoic acid is sourced from PubChem (CID 58066883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).