2-amino-4-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]sulfanylbutanoic acid

C14H23NO6S — CID 58987181

IUPAC2-amino-4-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]sulfanylbutanoic acid
SMILESC=C(C)C(=O)OCCOC(=O)C(C)CSCCC(N)C(=O)O
InChIInChI=1S/C14H23NO6S/c1-9(2)13(18)20-5-6-21-14(19)10(3)8-22-7-4-11(15)12(16)17/h10-11H,1,4-8,15H2,2-3H3,(H,16,17)
InChIKeyOJNMICZTUJKQMO-UHFFFAOYSA-N
MW333.41 g/mol
LogP0.82
Rot. Bonds11

About 2-amino-4-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]sulfanylbutanoic acid

2-amino-4-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]sulfanylbutanoic acid (PubChem CID 58987181) has the molecular formula C14H23NO6S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-amino-4-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]sulfanylbutanoic acid
PubChem CID58987181
Molecular FormulaC14H23NO6S
Molecular Weight333.41 g/mol
Exact Mass333.12
IUPAC Name2-amino-4-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]sulfanylbutanoic acid
SMILESC=C(C)C(=O)OCCOC(=O)C(C)CSCCC(N)C(=O)O
InChIInChI=1S/C14H23NO6S/c1-9(2)13(18)20-5-6-21-14(19)10(3)8-22-7-4-11(15)12(16)17/h10-11H,1,4-8,15H2,2-3H3,(H,16,17)
InChIKeyOJNMICZTUJKQMO-UHFFFAOYSA-N
XLogP0.82
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(2-methylprop-2-enoyloxy)hexanoic acid
CID 123260181
2-(2-methylprop-2-enoyloxy)ethyl 3-chloro-2-methylpropanoate
CID 169323749
2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 114472697
2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
CID 87535505
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-O-propan-2-yl oxalate
CID 166723292
(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 24812035
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-[3-[3-[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxy]-2,2-bis[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoate
CID 177077939
(2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid
CID 134211967
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate
CID 59696121
(2R)-2-amino-4-methylsulfanylbutanoic acid;2-methylprop-2-enamide
CID 175865110

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]sulfanylbutanoic acid (CID 58987181) is 2-amino-4-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]sulfanylbutanoic acid is C=C(C)C(=O)OCCOC(=O)C(C)CSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]sulfanylbutanoic acid?
The InChIKey is OJNMICZTUJKQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6S/c1-9(2)13(18)20-5-6-21-14(19)10(3)8-22-7-4-11(15)12(16)17/h10-11H,1,4-8,15H2,2-3H3,(H,16,17).
What are the key properties of 2-amino-4-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]sulfanylbutanoic acid?
2-amino-4-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]sulfanylbutanoic acid has a molecular weight of 333.41 g/mol, XLogP of 0.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]sulfanylbutanoic acid is sourced from PubChem (CID 58987181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).