2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-methylpentanoic acid

C11H20N2O4S — CID 43356489

IUPAC2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCSCC(N)=O)C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-3-7(2)10(11(16)17)13-9(15)4-5-18-6-8(12)14/h7,10H,3-6H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)
InChIKeyVTJJIGVDUQUEDE-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.21
Rot. Bonds9

About 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-methylpentanoic acid

2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-methylpentanoic acid (PubChem CID 43356489) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-methylpentanoic acid
PubChem CID43356489
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCSCC(N)=O)C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-3-7(2)10(11(16)17)13-9(15)4-5-18-6-8(12)14/h7,10H,3-6H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)
InChIKeyVTJJIGVDUQUEDE-UHFFFAOYSA-N
XLogP0.21
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.21
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

3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]butanoic acid
CID 43360932
3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid
CID 43183431
2-[(5-amino-4-methylpentanoyl)amino]-3-methylpentanoic acid
CID 82011210
2-(3-methoxypropanoylamino)-3-methylpentanoic acid
CID 60759451
(2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid
CID 103790464
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
2-(4-chlorobutanoylamino)-3-methylpentanoic acid
CID 3503073

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-methylpentanoic acid (CID 43356489) is 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CCSCC(N)=O)C(=O)O.
What is the InChIKey of 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-methylpentanoic acid?
The InChIKey is VTJJIGVDUQUEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-3-7(2)10(11(16)17)13-9(15)4-5-18-6-8(12)14/h7,10H,3-6H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17).
What are the key properties of 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-methylpentanoic acid?
2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-methylpentanoic acid has a molecular weight of 276.36 g/mol, XLogP of 0.21, 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]-3-methylpentanoic acid is sourced from PubChem (CID 43356489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).