2-amino-4-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid

C10H21NO3S — CID 106453121

IUPAC2-amino-4-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid
SMILESCC(C)COCCSCCC(N)C(=O)O
InChIInChI=1S/C10H21NO3S/c1-8(2)7-14-4-6-15-5-3-9(11)10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)
InChIKeyMHTBPTLTIQNIQZ-UHFFFAOYSA-N
MW235.35 g/mol
LogP1.19
Rot. Bonds9

About 2-amino-4-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid

2-amino-4-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid (PubChem CID 106453121) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-amino-4-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid
PubChem CID106453121
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name2-amino-4-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid
SMILESCC(C)COCCSCCC(N)C(=O)O
InChIInChI=1S/C10H21NO3S/c1-8(2)7-14-4-6-15-5-3-9(11)10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)
InChIKeyMHTBPTLTIQNIQZ-UHFFFAOYSA-N
XLogP1.19
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-(2-methylpropoxy)butanoic acid
CID 103942646
2-amino-4-[2-(2-methylpropoxy)ethoxy]butanoic acid
CID 106448971
(2S)-2-amino-4-(4-methylpentylsulfanyl)butanoic acid
CID 134212604
2-amino-4-(ethoxymethylsulfanyl)butanoic acid
CID 65369194
2-amino-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butanoic acid
CID 112589626
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
(2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid
CID 134211967
2-[2-(2-methylpropoxy)ethylsulfanyl]ethanol
CID 106454957
(2S)-2-amino-4-(3-methylbutoxy)butanoic acid
CID 106702741
2-amino-4-methylsulfanylbutanoic acid;ethoxyethane
CID 141375461
3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid
CID 106449636

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid (CID 106453121) is 2-amino-4-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid is CC(C)COCCSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid?
The InChIKey is MHTBPTLTIQNIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-8(2)7-14-4-6-15-5-3-9(11)10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13).
What are the key properties of 2-amino-4-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid?
2-amino-4-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid has a molecular weight of 235.35 g/mol, XLogP of 1.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid is sourced from PubChem (CID 106453121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).