2-[(butyldisulfanyl)carbonylamino]pentanedioic acid

C10H17NO5S2 — CID 22460638

IUPAC2-[(butyldisulfanyl)carbonylamino]pentanedioic acid
SMILESCCCCSSC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C10H17NO5S2/c1-2-3-6-17-18-10(16)11-7(9(14)15)4-5-8(12)13/h7H,2-6H2,1H3,(H,11,16)(H,12,13)(H,14,15)
InChIKeyPDHOUTVWDBFLOC-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.20
Rot. Bonds9

About 2-[(butyldisulfanyl)carbonylamino]pentanedioic acid

2-[(butyldisulfanyl)carbonylamino]pentanedioic acid (PubChem CID 22460638) has the molecular formula C10H17NO5S2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[(butyldisulfanyl)carbonylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[(butyldisulfanyl)carbonylamino]pentanedioic acid
PubChem CID22460638
Molecular FormulaC10H17NO5S2
Molecular Weight295.38 g/mol
Exact Mass295.05
IUPAC Name2-[(butyldisulfanyl)carbonylamino]pentanedioic acid
SMILESCCCCSSC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C10H17NO5S2/c1-2-3-6-17-18-10(16)11-7(9(14)15)4-5-8(12)13/h7H,2-6H2,1H3,(H,11,16)(H,12,13)(H,14,15)
InChIKeyPDHOUTVWDBFLOC-UHFFFAOYSA-N
XLogP2.20
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
(2S)-2-(2-methylheptanoylamino)pentanedioic acid
CID 90258188
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
2-(propanoylamino)pentanedioic acid
CID 10436353
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421

Frequently Asked Questions

What is the IUPAC name of 2-[(butyldisulfanyl)carbonylamino]pentanedioic acid?
The IUPAC name of 2-[(butyldisulfanyl)carbonylamino]pentanedioic acid (CID 22460638) is 2-[(butyldisulfanyl)carbonylamino]pentanedioic acid.
What is the SMILES notation for 2-[(butyldisulfanyl)carbonylamino]pentanedioic acid?
The canonical SMILES for 2-[(butyldisulfanyl)carbonylamino]pentanedioic acid is CCCCSSC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(butyldisulfanyl)carbonylamino]pentanedioic acid?
The InChIKey is PDHOUTVWDBFLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S2/c1-2-3-6-17-18-10(16)11-7(9(14)15)4-5-8(12)13/h7H,2-6H2,1H3,(H,11,16)(H,12,13)(H,14,15).
What are the key properties of 2-[(butyldisulfanyl)carbonylamino]pentanedioic acid?
2-[(butyldisulfanyl)carbonylamino]pentanedioic acid has a molecular weight of 295.38 g/mol, XLogP of 2.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(butyldisulfanyl)carbonylamino]pentanedioic acid is sourced from PubChem (CID 22460638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).