methyl 2-amino-3-[[2-hydroxy-5-(hydroxymethyl)phenyl]methylsulfanyl]propanoate

C12H17NO4S — CID 12007957

IUPACmethyl 2-amino-3-[[2-hydroxy-5-(hydroxymethyl)phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)C(N)CSCc1cc(CO)ccc1O
InChIInChI=1S/C12H17NO4S/c1-17-12(16)10(13)7-18-6-9-4-8(5-14)2-3-11(9)15/h2-4,10,14-15H,5-7,13H2,1H3
InChIKeyGCLFGKVTNDIKAF-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.62
Rot. Bonds6

About methyl 2-amino-3-[[2-hydroxy-5-(hydroxymethyl)phenyl]methylsulfanyl]propanoate

methyl 2-amino-3-[[2-hydroxy-5-(hydroxymethyl)phenyl]methylsulfanyl]propanoate (PubChem CID 12007957) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 2-amino-3-[[2-hydroxy-5-(hydroxymethyl)phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[[2-hydroxy-5-(hydroxymethyl)phenyl]methylsulfanyl]propanoate
PubChem CID12007957
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl 2-amino-3-[[2-hydroxy-5-(hydroxymethyl)phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)C(N)CSCc1cc(CO)ccc1O
InChIInChI=1S/C12H17NO4S/c1-17-12(16)10(13)7-18-6-9-4-8(5-14)2-3-11(9)15/h2-4,10,14-15H,5-7,13H2,1H3
InChIKeyGCLFGKVTNDIKAF-UHFFFAOYSA-N
XLogP0.62
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-amino-3-[(3,4-difluorophenyl)methylsulfanyl]propanoate
CID 82918472
methyl 2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]propanoate
CID 102616235
methyl 2-amino-3-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoate
CID 103038131
methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate
CID 6431761
5-O-[(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoyl] 1-O-methyl 2-aminopentanedioate
CID 91146124
methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate
CID 86019498
methyl 2-amino-3-[[3-(2-fluoroethylamino)phenyl]methylsulfanyl]propanoate
CID 145491338
methyl 2-amino-3-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoate
CID 79255709
methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
CID 86137905
methyl (2R)-2-amino-3-(2-hydroxy-5-methoxyphenyl)propanoate
CID 171238032
(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
CID 10081872
2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 43085414

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[[2-hydroxy-5-(hydroxymethyl)phenyl]methylsulfanyl]propanoate?
The IUPAC name of methyl 2-amino-3-[[2-hydroxy-5-(hydroxymethyl)phenyl]methylsulfanyl]propanoate (CID 12007957) is methyl 2-amino-3-[[2-hydroxy-5-(hydroxymethyl)phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[[2-hydroxy-5-(hydroxymethyl)phenyl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[[2-hydroxy-5-(hydroxymethyl)phenyl]methylsulfanyl]propanoate is COC(=O)C(N)CSCc1cc(CO)ccc1O.
What is the InChIKey of methyl 2-amino-3-[[2-hydroxy-5-(hydroxymethyl)phenyl]methylsulfanyl]propanoate?
The InChIKey is GCLFGKVTNDIKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-17-12(16)10(13)7-18-6-9-4-8(5-14)2-3-11(9)15/h2-4,10,14-15H,5-7,13H2,1H3.
What are the key properties of methyl 2-amino-3-[[2-hydroxy-5-(hydroxymethyl)phenyl]methylsulfanyl]propanoate?
methyl 2-amino-3-[[2-hydroxy-5-(hydroxymethyl)phenyl]methylsulfanyl]propanoate has a molecular weight of 271.34 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[[2-hydroxy-5-(hydroxymethyl)phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 12007957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).