2-[[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]methyl]-4,4-dimethylpentanoic acid

C13H24N2O4S — CID 107474513

IUPAC2-[[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNC(=O)CCSCC(N)=O)C(=O)O
InChIInChI=1S/C13H24N2O4S/c1-13(2,3)6-9(12(18)19)7-15-11(17)4-5-20-8-10(14)16/h9H,4-8H2,1-3H3,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyXRHDSSXEPKEVFE-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.85
Rot. Bonds9

About 2-[[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]methyl]-4,4-dimethylpentanoic acid

2-[[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 107474513) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-[[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]methyl]-4,4-dimethylpentanoic acid
PubChem CID107474513
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name2-[[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNC(=O)CCSCC(N)=O)C(=O)O
InChIInChI=1S/C13H24N2O4S/c1-13(2,3)6-9(12(18)19)7-15-11(17)4-5-20-8-10(14)16/h9H,4-8H2,1-3H3,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyXRHDSSXEPKEVFE-UHFFFAOYSA-N
XLogP0.85
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid
CID 107474192
3-(2-amino-2-oxoethyl)sulfanyl-N-(2-ethylbutyl)propanamide
CID 115612989
4,4-dimethyl-2-[[3-(propan-2-ylamino)propanoylamino]methyl]pentanoic acid
CID 107475566
3-(2-amino-2-oxoethyl)sulfanyl-N-(4-hydroxy-2-methylbutyl)propanamide
CID 66107561
2-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 106238825
3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid
CID 43354849
2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107473759
2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107473822
4,4-dimethyl-2-[[3-(oxan-2-yl)propanoylamino]methyl]pentanoic acid
CID 107474137
3-(2-amino-2-oxoethyl)sulfanyl-N-(1-hydroxypropan-2-yl)propanamide
CID 43418562
3-(2-amino-2-oxoethyl)sulfanyl-N-hydroxypropanamide
CID 22287106
2-[[(2-amino-2-methylbutanoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107475584

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]methyl]-4,4-dimethylpentanoic acid (CID 107474513) is 2-[[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]methyl]-4,4-dimethylpentanoic acid is CC(C)(C)CC(CNC(=O)CCSCC(N)=O)C(=O)O.
What is the InChIKey of 2-[[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is XRHDSSXEPKEVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-13(2,3)6-9(12(18)19)7-15-11(17)4-5-20-8-10(14)16/h9H,4-8H2,1-3H3,(H2,14,16)(H,15,17)(H,18,19).
What are the key properties of 2-[[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]methyl]-4,4-dimethylpentanoic acid?
2-[[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 304.41 g/mol, XLogP of 0.85, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107474513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).