2-[[3-carboxy-2-(dodecylsulfanylcarbothioylsulfanylmethyl)-3-methylbutanoyl]amino]ethylazanium

C22H43N2O3S3+ — CID 153304881

IUPAC2-[[3-carboxy-2-(dodecylsulfanylcarbothioylsulfanylmethyl)-3-methylbutanoyl]amino]ethylazanium
SMILESCCCCCCCCCCCCSC(=S)SCC(C(=O)NCC[NH3+])C(C)(C)C(=O)O
InChIInChI=1S/C22H42N2O3S3/c1-4-5-6-7-8-9-10-11-12-13-16-29-21(28)30-17-18(19(25)24-15-14-23)22(2,3)20(26)27/h18H,4-17,23H2,1-3H3,(H,24,25)(H,26,27)/p+1
InChIKeyFQRCPIQISHIDNQ-UHFFFAOYSA-O
MW479.80 g/mol
LogP4.74
Rot. Bonds18

About 2-[[3-carboxy-2-(dodecylsulfanylcarbothioylsulfanylmethyl)-3-methylbutanoyl]amino]ethylazanium

2-[[3-carboxy-2-(dodecylsulfanylcarbothioylsulfanylmethyl)-3-methylbutanoyl]amino]ethylazanium (PubChem CID 153304881) has the molecular formula C22H43N2O3S3+ and a molecular weight of 479.80 g/mol. Its IUPAC name is 2-[[3-carboxy-2-(dodecylsulfanylcarbothioylsulfanylmethyl)-3-methylbutanoyl]amino]ethylazanium.

Molecular Properties

Compound Name2-[[3-carboxy-2-(dodecylsulfanylcarbothioylsulfanylmethyl)-3-methylbutanoyl]amino]ethylazanium
PubChem CID153304881
Molecular FormulaC22H43N2O3S3+
Molecular Weight479.80 g/mol
Exact Mass479.24
IUPAC Name2-[[3-carboxy-2-(dodecylsulfanylcarbothioylsulfanylmethyl)-3-methylbutanoyl]amino]ethylazanium
SMILESCCCCCCCCCCCCSC(=S)SCC(C(=O)NCC[NH3+])C(C)(C)C(=O)O
InChIInChI=1S/C22H42N2O3S3/c1-4-5-6-7-8-9-10-11-12-13-16-29-21(28)30-17-18(19(25)24-15-14-23)22(2,3)20(26)27/h18H,4-17,23H2,1-3H3,(H,24,25)(H,26,27)/p+1
InChIKeyFQRCPIQISHIDNQ-UHFFFAOYSA-O
XLogP4.74
TPSA94.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.80
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[3-carboxy-2-(dodecylsulfanylcarbothioylsulfanylmethyl)-3-methylbutanoyl]amino]ethylazanium with MolForge

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Related Compounds

4-(2-aminoethylcarbamoyl)-6-dodecylsulfanylcarbothioylsulfanyl-2,2,3-trimethylheptanoic acid
CID 166977644
2-[2-[2-[2-[(3-dodecylsulfanyl-2-methylpropanoyl)amino]ethylamino]ethylamino]ethylamino]ethylazanium
CID 20576071
dodecylsulfanyl(prop-2-ynylsulfanyl)methanethione
CID 175444310
2,2-bis(hexylsulfanyl)propanoic acid
CID 88835142
2,2-bis(octadecylsulfanyl)propanoic acid
CID 54562092
octyl nonanedithioate
CID 3826272
N-[5-[(2-azidoacetyl)amino]pentyl]-2-dodecylsulfanylcarbothioylsulfanylbutanamide
CID 166038658
undecylsulfanylformic acid
CID 140960974
4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate
CID 141375827
2-octylsulfanylcarbothioylsulfanylacetonitrile
CID 23350144
dodecyl N-dodecylcarbamodithioate;iron
CID 175497864
propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 121242326

Frequently Asked Questions

What is the IUPAC name of 2-[[3-carboxy-2-(dodecylsulfanylcarbothioylsulfanylmethyl)-3-methylbutanoyl]amino]ethylazanium?
The IUPAC name of 2-[[3-carboxy-2-(dodecylsulfanylcarbothioylsulfanylmethyl)-3-methylbutanoyl]amino]ethylazanium (CID 153304881) is 2-[[3-carboxy-2-(dodecylsulfanylcarbothioylsulfanylmethyl)-3-methylbutanoyl]amino]ethylazanium.
What is the SMILES notation for 2-[[3-carboxy-2-(dodecylsulfanylcarbothioylsulfanylmethyl)-3-methylbutanoyl]amino]ethylazanium?
The canonical SMILES for 2-[[3-carboxy-2-(dodecylsulfanylcarbothioylsulfanylmethyl)-3-methylbutanoyl]amino]ethylazanium is CCCCCCCCCCCCSC(=S)SCC(C(=O)NCC[NH3+])C(C)(C)C(=O)O.
What is the InChIKey of 2-[[3-carboxy-2-(dodecylsulfanylcarbothioylsulfanylmethyl)-3-methylbutanoyl]amino]ethylazanium?
The InChIKey is FQRCPIQISHIDNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H42N2O3S3/c1-4-5-6-7-8-9-10-11-12-13-16-29-21(28)30-17-18(19(25)24-15-14-23)22(2,3)20(26)27/h18H,4-17,23H2,1-3H3,(H,24,25)(H,26,27)/p+1.
What are the key properties of 2-[[3-carboxy-2-(dodecylsulfanylcarbothioylsulfanylmethyl)-3-methylbutanoyl]amino]ethylazanium?
2-[[3-carboxy-2-(dodecylsulfanylcarbothioylsulfanylmethyl)-3-methylbutanoyl]amino]ethylazanium has a molecular weight of 479.80 g/mol, XLogP of 4.74, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-carboxy-2-(dodecylsulfanylcarbothioylsulfanylmethyl)-3-methylbutanoyl]amino]ethylazanium is sourced from PubChem (CID 153304881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).