ethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate

C12H17NO3S — CID 10060925

IUPACethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@@H](CS)NCc1ccccc1O
InChIInChI=1S/C12H17NO3S/c1-2-16-12(15)10(8-17)13-7-9-5-3-4-6-11(9)14/h3-6,10,13-14,17H,2,7-8H2,1H3/t10-/m1/s1
InChIKeyWTEUTDWBXJSADA-SNVBAGLBSA-N
MW255.34 g/mol
LogP1.34
Rot. Bonds6

About ethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate

ethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate (PubChem CID 10060925) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate
PubChem CID10060925
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Nameethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@@H](CS)NCc1ccccc1O
InChIInChI=1S/C12H17NO3S/c1-2-16-12(15)10(8-17)13-7-9-5-3-4-6-11(9)14/h3-6,10,13-14,17H,2,7-8H2,1H3/t10-/m1/s1
InChIKeyWTEUTDWBXJSADA-SNVBAGLBSA-N
XLogP1.34
TPSA58.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxyphenyl)methylamino]pentanoate
CID 54063362
2-[(2-hydroxyphenyl)methylamino]-3-methoxypropanamide
CID 115774727
ethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate
CID 54495690
ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99
CID 23650814
ethyl 2-[(2-ethylphenyl)methylamino]propanoate
CID 62391416
methyl (2S)-2-[(2-hydroxyphenyl)methylamino]propanoate
CID 43723616
ethyl 2-amino-3-(2-hydroxyphenyl)propanoate
CID 14009054
methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 21155893
ethyl 2-amino-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 86133997
methyl 2-[(2-methylphenyl)methylamino]butanoate
CID 115353062
diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
(2S)-2-[(2-hydroxyphenyl)methylamino]-4-methoxy-4-oxobutanoic acid
CID 6543579

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate (CID 10060925) is ethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate is CCOC(=O)[C@@H](CS)NCc1ccccc1O.
What is the InChIKey of ethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate?
The InChIKey is WTEUTDWBXJSADA-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-2-16-12(15)10(8-17)13-7-9-5-3-4-6-11(9)14/h3-6,10,13-14,17H,2,7-8H2,1H3/t10-/m1/s1.
What are the key properties of ethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate?
ethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate has a molecular weight of 255.34 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate is sourced from PubChem (CID 10060925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).