methyl 2-(2-butylsulfanylpropanoylamino)acetate

C10H19NO3S — CID 134037889

IUPACmethyl 2-(2-butylsulfanylpropanoylamino)acetate
SMILESCCCCSC(C)C(=O)NCC(=O)OC
InChIInChI=1S/C10H19NO3S/c1-4-5-6-15-8(2)10(13)11-7-9(12)14-3/h8H,4-7H2,1-3H3,(H,11,13)
InChIKeyMETMPVJXWBFCCM-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.20
Rot. Bonds7

About methyl 2-(2-butylsulfanylpropanoylamino)acetate

methyl 2-(2-butylsulfanylpropanoylamino)acetate (PubChem CID 134037889) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is methyl 2-(2-butylsulfanylpropanoylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(2-butylsulfanylpropanoylamino)acetate
PubChem CID134037889
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Namemethyl 2-(2-butylsulfanylpropanoylamino)acetate
SMILESCCCCSC(C)C(=O)NCC(=O)OC
InChIInChI=1S/C10H19NO3S/c1-4-5-6-15-8(2)10(13)11-7-9(12)14-3/h8H,4-7H2,1-3H3,(H,11,13)
InChIKeyMETMPVJXWBFCCM-UHFFFAOYSA-N
XLogP1.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(2-butylsulfanylpropanoylamino)acetate 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-butylsulfanyl-N-[2-(2-methoxyethylamino)-2-oxoethyl]propanamide
CID 60546576
N-(3-aminobutyl)-2-butylsulfanylpropanamide;hydrochloride
CID 119496430
2-butylsulfanyl-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120654893
methyl 2-[[(2S)-2-hydroxypropanoyl]amino]acetate
CID 11041006
methyl 2-(2-butylsulfanylpropanoylamino)-4-methylpentanoate
CID 134037896
2-(2-aminoethylsulfanyl)-N-butylpropanamide
CID 43117401
(2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid
CID 119193958
2-(2-butylsulfanylpropanoylamino)-2-methylpentanoic acid
CID 119192027
(2S)-2-butylsulfanylpropanoyl chloride
CID 135809761
methyl 2-[[2-[2-(decanoylamino)propanoylamino]acetyl]amino]acetate
CID 607811
(2S)-2-[[(2S)-2-butylsulfanylpropanoyl]amino]-N,N-dimethylpropanamide
CID 97027657
methyl 3-nonylsulfanylbutanoate
CID 66115524

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-butylsulfanylpropanoylamino)acetate?
The IUPAC name of methyl 2-(2-butylsulfanylpropanoylamino)acetate (CID 134037889) is methyl 2-(2-butylsulfanylpropanoylamino)acetate.
What is the SMILES notation for methyl 2-(2-butylsulfanylpropanoylamino)acetate?
The canonical SMILES for methyl 2-(2-butylsulfanylpropanoylamino)acetate is CCCCSC(C)C(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-(2-butylsulfanylpropanoylamino)acetate?
The InChIKey is METMPVJXWBFCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-4-5-6-15-8(2)10(13)11-7-9(12)14-3/h8H,4-7H2,1-3H3,(H,11,13).
What are the key properties of methyl 2-(2-butylsulfanylpropanoylamino)acetate?
methyl 2-(2-butylsulfanylpropanoylamino)acetate has a molecular weight of 233.33 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-butylsulfanylpropanoylamino)acetate is sourced from PubChem (CID 134037889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).