2-amino-4-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid

C12H22N2O4S — CID 54933104

IUPAC2-amino-4-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid
SMILESNC(CCSCCCC(=O)N1CCOCC1)C(=O)O
InChIInChI=1S/C12H22N2O4S/c13-10(12(16)17)3-9-19-8-1-2-11(15)14-4-6-18-7-5-14/h10H,1-9,13H2,(H,16,17)
InChIKeyHWGIXDNAPGVVHA-UHFFFAOYSA-N
MW290.38 g/mol
LogP0.16
Rot. Bonds8

About 2-amino-4-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid

2-amino-4-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid (PubChem CID 54933104) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-amino-4-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid
PubChem CID54933104
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name2-amino-4-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid
SMILESNC(CCSCCCC(=O)N1CCOCC1)C(=O)O
InChIInChI=1S/C12H22N2O4S/c13-10(12(16)17)3-9-19-8-1-2-11(15)14-4-6-18-7-5-14/h10H,1-9,13H2,(H,16,17)
InChIKeyHWGIXDNAPGVVHA-UHFFFAOYSA-N
XLogP0.16
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-methyl-3-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid
CID 106442289
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
(2S)-2-amino-4-[(4-morpholin-4-yl-4-oxobutanoyl)amino]butanoic acid
CID 70945752
2-[1-(4-morpholin-4-yl-4-oxobutyl)azetidin-3-yl]propanoic acid
CID 116684155
5-morpholin-4-yl-5-oxopentanamide
CID 135345694
6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid
CID 11673234
(2R)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113695
(2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113694
5-amino-1-morpholin-4-ylpentan-1-one
CID 54404632
4-[3-(aminomethyl)pyrrolidin-1-yl]-1-morpholin-4-ylbutan-1-one
CID 62063781
2-amino-3-morpholin-4-ylpropanoic acid
CID 10634204
(2S)-2-amino-6-[4-(carboxymethyl)piperazin-1-yl]-6-oxohexanoic acid
CID 169025152

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid (CID 54933104) is 2-amino-4-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid is NC(CCSCCCC(=O)N1CCOCC1)C(=O)O.
What is the InChIKey of 2-amino-4-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid?
The InChIKey is HWGIXDNAPGVVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c13-10(12(16)17)3-9-19-8-1-2-11(15)14-4-6-18-7-5-14/h10H,1-9,13H2,(H,16,17).
What are the key properties of 2-amino-4-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid?
2-amino-4-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid has a molecular weight of 290.38 g/mol, XLogP of 0.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid is sourced from PubChem (CID 54933104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).