2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid

C12H24N2O3S — CID 114234540

IUPAC2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid
SMILESCCN(CC)C(=O)CSCCCC(C)(N)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-4-14(5-2)10(15)9-18-8-6-7-12(3,13)11(16)17/h4-9,13H2,1-3H3,(H,16,17)
InChIKeyJVAVEOHOBSPVDA-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.17
Rot. Bonds9

About 2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid

2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid (PubChem CID 114234540) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid.

Molecular Properties

Compound Name2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid
PubChem CID114234540
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid
SMILESCCN(CC)C(=O)CSCCCC(C)(N)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-4-14(5-2)10(15)9-18-8-6-7-12(3,13)11(16)17/h4-9,13H2,1-3H3,(H,16,17)
InChIKeyJVAVEOHOBSPVDA-UHFFFAOYSA-N
XLogP1.17
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
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'}

Analyze 2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-(4-amino-2-methylbutan-2-yl)sulfanylacetyl]amino]-4-methyl-4-sulfanylpentanoic acid
CID 130279785
2-[(2-Butylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 43353279
2-[3-(2-Amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylpentanoic acid
CID 43353321
2-[3-(2-Amino-2-oxoethyl)sulfanylpropanoylamino]-2-methylpentanoic acid
CID 43618978
2-[(2-Butylsulfanylacetyl)amino]-2-methylpentanoic acid
CID 43619064
(2S)-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylpentanoic acid
CID 61154651
(2S)-2-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 61154986
3-[Acetyl(propyl)amino]thiane-3-carboxylic acid
CID 63701648
3-[Acetyl(ethyl)amino]thiane-3-carboxylic acid
CID 63701948
3-[Acetyl(propan-2-yl)amino]thiane-3-carboxylic acid
CID 63704038
1-[3-(2-Amino-2-oxoethyl)sulfanylpropanoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 64373278
(2R)-2-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 78975490

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid?
The IUPAC name of 2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid (CID 114234540) is 2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid.
What is the SMILES notation for 2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid?
The canonical SMILES for 2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid is CCN(CC)C(=O)CSCCCC(C)(N)C(=O)O.
What is the InChIKey of 2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid?
The InChIKey is JVAVEOHOBSPVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-4-14(5-2)10(15)9-18-8-6-7-12(3,13)11(16)17/h4-9,13H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid?
2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid has a molecular weight of 276.40 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid is sourced from PubChem (CID 114234540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).