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

C10H20N2O3S — CID 60929861

IUPAC2-amino-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(C)N(C)C(=O)CSCCC(N)C(=O)O
InChIInChI=1S/C10H20N2O3S/c1-7(2)12(3)9(13)6-16-5-4-8(11)10(14)15/h7-8H,4-6,11H2,1-3H3,(H,14,15)
InChIKeyFXRDROYFLLEKKP-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.39
Rot. Bonds7

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

2-amino-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 60929861) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-amino-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
PubChem CID60929861
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name2-amino-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(C)N(C)C(=O)CSCCC(N)C(=O)O
InChIInChI=1S/C10H20N2O3S/c1-7(2)12(3)9(13)6-16-5-4-8(11)10(14)15/h7-8H,4-6,11H2,1-3H3,(H,14,15)
InChIKeyFXRDROYFLLEKKP-UHFFFAOYSA-N
XLogP0.39
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic 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

2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 54933249
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
2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide
CID 66233957
(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-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid (CID 60929861) is 2-amino-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid is CC(C)N(C)C(=O)CSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is FXRDROYFLLEKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-7(2)12(3)9(13)6-16-5-4-8(11)10(14)15/h7-8H,4-6,11H2,1-3H3,(H,14,15).
What are the key properties of 2-amino-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid?
2-amino-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 248.35 g/mol, XLogP of 0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 60929861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).