methyl 2-amino-4-(cyclopropylmethoxymethylsulfanyl)butanoate

C10H19NO3S — CID 106929682

IUPACmethyl 2-amino-4-(cyclopropylmethoxymethylsulfanyl)butanoate
SMILESCOC(=O)C(N)CCSCOCC1CC1
InChIInChI=1S/C10H19NO3S/c1-13-10(12)9(11)4-5-15-7-14-6-8-2-3-8/h8-9H,2-7,11H2,1H3
InChIKeyCCIIGONFQWKZKM-UHFFFAOYSA-N
MW233.33 g/mol
LogP0.99
Rot. Bonds8

About methyl 2-amino-4-(cyclopropylmethoxymethylsulfanyl)butanoate

methyl 2-amino-4-(cyclopropylmethoxymethylsulfanyl)butanoate (PubChem CID 106929682) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is methyl 2-amino-4-(cyclopropylmethoxymethylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(cyclopropylmethoxymethylsulfanyl)butanoate
PubChem CID106929682
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Namemethyl 2-amino-4-(cyclopropylmethoxymethylsulfanyl)butanoate
SMILESCOC(=O)C(N)CCSCOCC1CC1
InChIInChI=1S/C10H19NO3S/c1-13-10(12)9(11)4-5-15-7-14-6-8-2-3-8/h8-9H,2-7,11H2,1H3
InChIKeyCCIIGONFQWKZKM-UHFFFAOYSA-N
XLogP0.99
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

cyclopropylmethyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909688
3-(cyclopropylmethoxymethylsulfanyl)propanoic acid
CID 106929048
methyl 2-amino-4-(2-cyclopropylethoxy)butanoate
CID 106204239
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
methyl 2-amino-3-cyclopropylpropanoate;hydrochloride
CID 66593108
methyl 2-amino-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoate
CID 79611199
methyl (2S)-2-amino-4-methylsulfanylbutanoate;platinum(2+);dichloride
CID 138397899
methyl (2R)-2-amino-4-cyclohexylbutanoate
CID 150785903
methyl 2-amino-4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butanoate
CID 82892086
cyclopentylmethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 66322213
cyclopropylmethyl (2S)-2-aminopentanoate
CID 107565685
cyclopropylmethyl methyl carbonate
CID 54535586

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(cyclopropylmethoxymethylsulfanyl)butanoate?
The IUPAC name of methyl 2-amino-4-(cyclopropylmethoxymethylsulfanyl)butanoate (CID 106929682) is methyl 2-amino-4-(cyclopropylmethoxymethylsulfanyl)butanoate.
What is the SMILES notation for methyl 2-amino-4-(cyclopropylmethoxymethylsulfanyl)butanoate?
The canonical SMILES for methyl 2-amino-4-(cyclopropylmethoxymethylsulfanyl)butanoate is COC(=O)C(N)CCSCOCC1CC1.
What is the InChIKey of methyl 2-amino-4-(cyclopropylmethoxymethylsulfanyl)butanoate?
The InChIKey is CCIIGONFQWKZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-13-10(12)9(11)4-5-15-7-14-6-8-2-3-8/h8-9H,2-7,11H2,1H3.
What are the key properties of methyl 2-amino-4-(cyclopropylmethoxymethylsulfanyl)butanoate?
methyl 2-amino-4-(cyclopropylmethoxymethylsulfanyl)butanoate has a molecular weight of 233.33 g/mol, XLogP of 0.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(cyclopropylmethoxymethylsulfanyl)butanoate is sourced from PubChem (CID 106929682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).