2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid

C12H24N2O3S — CID 54933249

IUPAC2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(C)N(C(=O)CSCCC(N)C(=O)O)C(C)C
InChIInChI=1S/C12H24N2O3S/c1-8(2)14(9(3)4)11(15)7-18-6-5-10(13)12(16)17/h8-10H,5-7,13H2,1-4H3,(H,16,17)
InChIKeyOSEWBHUPMOQEAY-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.17
Rot. Bonds8

About 2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid

2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 54933249) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
PubChem CID54933249
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(C)N(C(=O)CSCCC(N)C(=O)O)C(C)C
InChIInChI=1S/C12H24N2O3S/c1-8(2)14(9(3)4)11(15)7-18-6-5-10(13)12(16)17/h8-10H,5-7,13H2,1-4H3,(H,16,17)
InChIKeyOSEWBHUPMOQEAY-UHFFFAOYSA-N
XLogP1.17
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide
CID 66233957
2-amino-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 60929861
2-amino-4-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 54933473
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
(2S)-2-amino-4-(4-methylpentylsulfanyl)butanoic acid
CID 134212604
(2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid
CID 134211967
2-amino-4-(ethoxymethylsulfanyl)butanoic acid
CID 65369194
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
2-amino-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 60929403
2-amino-4-(2-methylsulfonylethylsulfanyl)butanoic acid
CID 60917450

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid (CID 54933249) is 2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid is CC(C)N(C(=O)CSCCC(N)C(=O)O)C(C)C.
What is the InChIKey of 2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is OSEWBHUPMOQEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-8(2)14(9(3)4)11(15)7-18-6-5-10(13)12(16)17/h8-10H,5-7,13H2,1-4H3,(H,16,17).
What are the key properties of 2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 276.40 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 54933249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).