5-amino-5-(butylsulfanylmethyl)-4-oxohex-2-enedioic acid

C11H17NO5S — CID 91068662

IUPAC5-amino-5-(butylsulfanylmethyl)-4-oxohex-2-enedioic acid
SMILESCCCCSCC(N)(C(=O)O)C(=O)C=CC(=O)O
InChIInChI=1S/C11H17NO5S/c1-2-3-6-18-7-11(12,10(16)17)8(13)4-5-9(14)15/h4-5H,2-3,6-7,12H2,1H3,(H,14,15)(H,16,17)
InChIKeyAYYMZMOUYFDWRN-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.51
Rot. Bonds9

About 5-amino-5-(butylsulfanylmethyl)-4-oxohex-2-enedioic acid

5-amino-5-(butylsulfanylmethyl)-4-oxohex-2-enedioic acid (PubChem CID 91068662) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is 5-amino-5-(butylsulfanylmethyl)-4-oxohex-2-enedioic acid.

Molecular Properties

Compound Name5-amino-5-(butylsulfanylmethyl)-4-oxohex-2-enedioic acid
PubChem CID91068662
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name5-amino-5-(butylsulfanylmethyl)-4-oxohex-2-enedioic acid
SMILESCCCCSCC(N)(C(=O)O)C(=O)C=CC(=O)O
InChIInChI=1S/C11H17NO5S/c1-2-3-6-18-7-11(12,10(16)17)8(13)4-5-9(14)15/h4-5H,2-3,6-7,12H2,1H3,(H,14,15)(H,16,17)
InChIKeyAYYMZMOUYFDWRN-UHFFFAOYSA-N
XLogP0.51
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-5-(ethylsulfanylmethyl)-4-oxohex-2-enedioic acid
CID 87962102
but-2-enedioic acid;undecane
CID 157202832
bis(butan-1-amine);(E)-but-2-enedioic acid
CID 173276873
butan-1-amine;(Z)-but-2-enedioic acid
CID 173351096
(E)-but-2-enedioic acid;4-propylheptan-4-amine
CID 162334092
4-(2-butylsulfanyl-1-carboxyethoxy)-4-oxobut-2-enoic acid
CID 90978357
3-[5-(butylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid
CID 76918545
(2R)-2-amino-2-(2-butylsulfanylethyl)-3,3-dimethylbutanoic acid
CID 91364833
(E)-but-2-enedioic acid;ethanamine
CID 173189224
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
1,3-bis(butylsulfanyl)-2-(butylsulfanylmethyl)-2-methylpropane
CID 11602473
(Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)
CID 173189126

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-(butylsulfanylmethyl)-4-oxohex-2-enedioic acid?
The IUPAC name of 5-amino-5-(butylsulfanylmethyl)-4-oxohex-2-enedioic acid (CID 91068662) is 5-amino-5-(butylsulfanylmethyl)-4-oxohex-2-enedioic acid.
What is the SMILES notation for 5-amino-5-(butylsulfanylmethyl)-4-oxohex-2-enedioic acid?
The canonical SMILES for 5-amino-5-(butylsulfanylmethyl)-4-oxohex-2-enedioic acid is CCCCSCC(N)(C(=O)O)C(=O)C=CC(=O)O.
What is the InChIKey of 5-amino-5-(butylsulfanylmethyl)-4-oxohex-2-enedioic acid?
The InChIKey is AYYMZMOUYFDWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-2-3-6-18-7-11(12,10(16)17)8(13)4-5-9(14)15/h4-5H,2-3,6-7,12H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-amino-5-(butylsulfanylmethyl)-4-oxohex-2-enedioic acid?
5-amino-5-(butylsulfanylmethyl)-4-oxohex-2-enedioic acid has a molecular weight of 275.33 g/mol, XLogP of 0.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-(butylsulfanylmethyl)-4-oxohex-2-enedioic acid is sourced from PubChem (CID 91068662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).