methyl (4S)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;sulfane

C14H23NO4S — CID 162160332

IUPACmethyl (4S)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;sulfane
SMILESCOC(=O)CC(O)[C@H](C)NCc1ccc(OC)cc1.S
InChIInChI=1S/C14H21NO4.H2S/c1-10(13(16)8-14(17)19-3)15-9-11-4-6-12(18-2)7-5-11;/h4-7,10,13,15-16H,8-9H2,1-3H3;1H2/t10-,13?;/m0./s1
InChIKeyZMJSANSCAPABCX-WPYJPOKUSA-N
MW301.41 g/mol
LogP1.21
Rot. Bonds7

About methyl (4S)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;sulfane

methyl (4S)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;sulfane (PubChem CID 162160332) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is methyl (4S)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;sulfane.

Molecular Properties

Compound Namemethyl (4S)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;sulfane
PubChem CID162160332
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Namemethyl (4S)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;sulfane
SMILESCOC(=O)CC(O)[C@H](C)NCc1ccc(OC)cc1.S
InChIInChI=1S/C14H21NO4.H2S/c1-10(13(16)8-14(17)19-3)15-9-11-4-6-12(18-2)7-5-11;/h4-7,10,13,15-16H,8-9H2,1-3H3;1H2/t10-,13?;/m0./s1
InChIKeyZMJSANSCAPABCX-WPYJPOKUSA-N
XLogP1.21
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105717
methyl (3R)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105718
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid
CID 20646788
ethane;2-[(4-methoxyphenyl)methylamino]propanoic acid
CID 91562631
(1S,2S)-2-[(4-methoxyphenyl)methylamino]-1-phenylpropan-1-ol
CID 10912623
methyl 3-[2-(4-methoxyphenyl)ethylamino]butanoate
CID 43536651
methyl (3R)-3-[(4-methoxyphenyl)methoxy]butanoate
CID 10799944
(2S)-2-hydroxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 175748311
methyl 3-(4-methoxyphenoxy)butanoate
CID 43536008
N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 877839
1-[(4-methoxyphenyl)methylamino]ethanesulfinic acid
CID 174954701

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;sulfane?
The IUPAC name of methyl (4S)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;sulfane (CID 162160332) is methyl (4S)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;sulfane.
What is the SMILES notation for methyl (4S)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;sulfane?
The canonical SMILES for methyl (4S)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;sulfane is COC(=O)CC(O)[C@H](C)NCc1ccc(OC)cc1.S.
What is the InChIKey of methyl (4S)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;sulfane?
The InChIKey is ZMJSANSCAPABCX-WPYJPOKUSA-N. The full InChI is InChI=1S/C14H21NO4.H2S/c1-10(13(16)8-14(17)19-3)15-9-11-4-6-12(18-2)7-5-11;/h4-7,10,13,15-16H,8-9H2,1-3H3;1H2/t10-,13?;/m0./s1.
What are the key properties of methyl (4S)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;sulfane?
methyl (4S)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;sulfane has a molecular weight of 301.41 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;sulfane is sourced from PubChem (CID 162160332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).