(2R)-2-amino-3-[3-(3-methoxy-2-methylbut-3-enoxy)-3-methylbutyl]sulfanylpropanoic acid

C14H27NO4S — CID 143085797

IUPAC(2R)-2-amino-3-[3-(3-methoxy-2-methylbut-3-enoxy)-3-methylbutyl]sulfanylpropanoic acid
SMILESC=C(OC)C(C)COC(C)(C)CCSC[C@H](N)C(=O)O
InChIInChI=1S/C14H27NO4S/c1-10(11(2)18-5)8-19-14(3,4)6-7-20-9-12(15)13(16)17/h10,12H,2,6-9,15H2,1,3-5H3,(H,16,17)/t10?,12-/m0/s1
InChIKeyYNYNIJJTIUXTTI-KFJBMODSSA-N
MW305.44 g/mol
LogP2.11
Rot. Bonds11

About (2R)-2-amino-3-[3-(3-methoxy-2-methylbut-3-enoxy)-3-methylbutyl]sulfanylpropanoic acid

(2R)-2-amino-3-[3-(3-methoxy-2-methylbut-3-enoxy)-3-methylbutyl]sulfanylpropanoic acid (PubChem CID 143085797) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is (2R)-2-amino-3-[3-(3-methoxy-2-methylbut-3-enoxy)-3-methylbutyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[3-(3-methoxy-2-methylbut-3-enoxy)-3-methylbutyl]sulfanylpropanoic acid
PubChem CID143085797
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Name(2R)-2-amino-3-[3-(3-methoxy-2-methylbut-3-enoxy)-3-methylbutyl]sulfanylpropanoic acid
SMILESC=C(OC)C(C)COC(C)(C)CCSC[C@H](N)C(=O)O
InChIInChI=1S/C14H27NO4S/c1-10(11(2)18-5)8-19-14(3,4)6-7-20-9-12(15)13(16)17/h10,12H,2,6-9,15H2,1,3-5H3,(H,16,17)/t10?,12-/m0/s1
InChIKeyYNYNIJJTIUXTTI-KFJBMODSSA-N
XLogP2.11
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid
CID 61147258
methyl 2-amino-3-(3-hydroxy-3-methylbutyl)sulfanylpropanoate
CID 79354851
methyl 2-amino-3-(5-cyano-5-methylhexyl)sulfanylpropanoate
CID 106710677
(2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid
CID 107773252
(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoic acid;chloromethane
CID 160898573
(2R)-2-amino-3-[3-(methylamino)-3-oxopropyl]sulfanylpropanoic acid
CID 62324056
2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid
CID 43807856
methyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate
CID 12858851
2-amino-3-(2-chloroprop-2-enylsulfanyl)propanoic acid
CID 24696064
(2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid
CID 54312308
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
CID 87325400
methyl 2-amino-2-methyl-4-(2-methylbutylsulfanyl)butanoate
CID 107755892

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[3-(3-methoxy-2-methylbut-3-enoxy)-3-methylbutyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[3-(3-methoxy-2-methylbut-3-enoxy)-3-methylbutyl]sulfanylpropanoic acid (CID 143085797) is (2R)-2-amino-3-[3-(3-methoxy-2-methylbut-3-enoxy)-3-methylbutyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[3-(3-methoxy-2-methylbut-3-enoxy)-3-methylbutyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[3-(3-methoxy-2-methylbut-3-enoxy)-3-methylbutyl]sulfanylpropanoic acid is C=C(OC)C(C)COC(C)(C)CCSC[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[3-(3-methoxy-2-methylbut-3-enoxy)-3-methylbutyl]sulfanylpropanoic acid?
The InChIKey is YNYNIJJTIUXTTI-KFJBMODSSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-10(11(2)18-5)8-19-14(3,4)6-7-20-9-12(15)13(16)17/h10,12H,2,6-9,15H2,1,3-5H3,(H,16,17)/t10?,12-/m0/s1.
What are the key properties of (2R)-2-amino-3-[3-(3-methoxy-2-methylbut-3-enoxy)-3-methylbutyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[3-(3-methoxy-2-methylbut-3-enoxy)-3-methylbutyl]sulfanylpropanoic acid has a molecular weight of 305.44 g/mol, XLogP of 2.11, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[3-(3-methoxy-2-methylbut-3-enoxy)-3-methylbutyl]sulfanylpropanoic acid is sourced from PubChem (CID 143085797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).