2-aminoethyl 4-aminosulfanylbutanoate

C6H14N2O2S — CID 57252603

IUPAC2-aminoethyl 4-aminosulfanylbutanoate
SMILESNCCOC(=O)CCCSN
InChIInChI=1S/C6H14N2O2S/c7-3-4-10-6(9)2-1-5-11-8/h1-5,7-8H2
InChIKeySXVVKBDKSKKDLL-UHFFFAOYSA-N
MW178.26 g/mol
LogP-0.12
Rot. Bonds6

About 2-aminoethyl 4-aminosulfanylbutanoate

2-aminoethyl 4-aminosulfanylbutanoate (PubChem CID 57252603) has the molecular formula C6H14N2O2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 2-aminoethyl 4-aminosulfanylbutanoate.

Molecular Properties

Compound Name2-aminoethyl 4-aminosulfanylbutanoate
PubChem CID57252603
Molecular FormulaC6H14N2O2S
Molecular Weight178.26 g/mol
Exact Mass178.08
IUPAC Name2-aminoethyl 4-aminosulfanylbutanoate
SMILESNCCOC(=O)CCCSN
InChIInChI=1S/C6H14N2O2S/c7-3-4-10-6(9)2-1-5-11-8/h1-5,7-8H2
InChIKeySXVVKBDKSKKDLL-UHFFFAOYSA-N
XLogP-0.12
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2-aminoethyl) butanedioate
CID 12073124
bis(3-aminopropyl) hexadecanedioate
CID 100956713
2-aminoethyl (Z)-hexadec-9-enoate
CID 175168836
2-aminoethyl hexadec-9-enoate
CID 57126191
9-[2-(2-aminoethoxy)ethoxy]-9-oxononanoic acid
CID 154032087
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
CID 139695142
2-aminoethyl 3-cyclopropylpropanoate
CID 174465831
pentyl 4-aminobutanoate
CID 14697328
hexyl 4-methylsulfanylbutanoate
CID 122657445
dodecyl 4-aminobutanoate
CID 71385737
butyl 7-aminoheptanoate
CID 20502898
bis(3-bromopropyl) hexanedioate
CID 11188379

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 4-aminosulfanylbutanoate?
The IUPAC name of 2-aminoethyl 4-aminosulfanylbutanoate (CID 57252603) is 2-aminoethyl 4-aminosulfanylbutanoate.
What is the SMILES notation for 2-aminoethyl 4-aminosulfanylbutanoate?
The canonical SMILES for 2-aminoethyl 4-aminosulfanylbutanoate is NCCOC(=O)CCCSN.
What is the InChIKey of 2-aminoethyl 4-aminosulfanylbutanoate?
The InChIKey is SXVVKBDKSKKDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2S/c7-3-4-10-6(9)2-1-5-11-8/h1-5,7-8H2.
What are the key properties of 2-aminoethyl 4-aminosulfanylbutanoate?
2-aminoethyl 4-aminosulfanylbutanoate has a molecular weight of 178.26 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 4-aminosulfanylbutanoate is sourced from PubChem (CID 57252603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).