butoxycarbonyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate

C16H23NO5S — CID 22800075

IUPACbutoxycarbonyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
SMILESCCCCOC(=O)OC(=O)[C@@H](N)CSCc1ccc(OC)cc1
InChIInChI=1S/C16H23NO5S/c1-3-4-9-21-16(19)22-15(18)14(17)11-23-10-12-5-7-13(20-2)8-6-12/h5-8,14H,3-4,9-11,17H2,1-2H3/t14-/m0/s1
InChIKeyIHLIWOQWTMKEOS-AWEZNQCLSA-N
MW341.43 g/mol
LogP2.74
Rot. Bonds9

About butoxycarbonyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate

butoxycarbonyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate (PubChem CID 22800075) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is butoxycarbonyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namebutoxycarbonyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
PubChem CID22800075
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Namebutoxycarbonyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
SMILESCCCCOC(=O)OC(=O)[C@@H](N)CSCc1ccc(OC)cc1
InChIInChI=1S/C16H23NO5S/c1-3-4-9-21-16(19)22-15(18)14(17)11-23-10-12-5-7-13(20-2)8-6-12/h5-8,14H,3-4,9-11,17H2,1-2H3/t14-/m0/s1
InChIKeyIHLIWOQWTMKEOS-AWEZNQCLSA-N
XLogP2.74
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-3-oxopentanoate
CID 139907167
ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
CID 10859039
butoxycarbonyl (2S)-2-amino-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 22865047
(2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid
CID 15453666
(2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 7009562
ethyl 2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]acetate
CID 162356013
(4-methoxyphenyl)methyl 2-amino-3,3-dimethylbutanoate
CID 61304700
ethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate
CID 59542951
1-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]ethanamine
CID 15908769
2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 43085414
[(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate
CID 59543105

Frequently Asked Questions

What is the IUPAC name of butoxycarbonyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
The IUPAC name of butoxycarbonyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate (CID 22800075) is butoxycarbonyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate.
What is the SMILES notation for butoxycarbonyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
The canonical SMILES for butoxycarbonyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate is CCCCOC(=O)OC(=O)[C@@H](N)CSCc1ccc(OC)cc1.
What is the InChIKey of butoxycarbonyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
The InChIKey is IHLIWOQWTMKEOS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-3-4-9-21-16(19)22-15(18)14(17)11-23-10-12-5-7-13(20-2)8-6-12/h5-8,14H,3-4,9-11,17H2,1-2H3/t14-/m0/s1.
What are the key properties of butoxycarbonyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
butoxycarbonyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate has a molecular weight of 341.43 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butoxycarbonyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 22800075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).