phenylmethanethiol;1-phenylpropan-2-yl 2-aminoacetate

C18H23NO2S — CID 142299066

IUPACphenylmethanethiol;1-phenylpropan-2-yl 2-aminoacetate
SMILESCC(Cc1ccccc1)OC(=O)CN.SCc1ccccc1
InChIInChI=1S/C11H15NO2.C7H8S/c1-9(14-11(13)8-12)7-10-5-3-2-4-6-10;8-6-7-4-2-1-3-5-7/h2-6,9H,7-8,12H2,1H3;1-5,8H,6H2
InChIKeyRIACEPNBLIVWGV-UHFFFAOYSA-N
MW317.45 g/mol
LogP3.24
Rot. Bonds5

About phenylmethanethiol;1-phenylpropan-2-yl 2-aminoacetate

phenylmethanethiol;1-phenylpropan-2-yl 2-aminoacetate (PubChem CID 142299066) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is phenylmethanethiol;1-phenylpropan-2-yl 2-aminoacetate.

Molecular Properties

Compound Namephenylmethanethiol;1-phenylpropan-2-yl 2-aminoacetate
PubChem CID142299066
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Namephenylmethanethiol;1-phenylpropan-2-yl 2-aminoacetate
SMILESCC(Cc1ccccc1)OC(=O)CN.SCc1ccccc1
InChIInChI=1S/C11H15NO2.C7H8S/c1-9(14-11(13)8-12)7-10-5-3-2-4-6-10;8-6-7-4-2-1-3-5-7/h2-6,9H,7-8,12H2,1H3;1-5,8H,6H2
InChIKeyRIACEPNBLIVWGV-UHFFFAOYSA-N
XLogP3.24
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 22273752
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N-methoxyacetamide;phenylmethanethiol
CID 174821078
1-phenylpropan-2-yl 3-aminobut-2-enoate
CID 70398022
1-(4-methoxyphenyl)propan-2-yl 2-phenylacetate
CID 86053966
tris(2-aminoacetic acid);1-phenylpropan-2-amine
CID 66730614
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
1-phenylpropan-2-yl 2-hydroxybenzoate
CID 139897029
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane
CID 142400293
4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate
CID 61279025

Frequently Asked Questions

What is the IUPAC name of phenylmethanethiol;1-phenylpropan-2-yl 2-aminoacetate?
The IUPAC name of phenylmethanethiol;1-phenylpropan-2-yl 2-aminoacetate (CID 142299066) is phenylmethanethiol;1-phenylpropan-2-yl 2-aminoacetate.
What is the SMILES notation for phenylmethanethiol;1-phenylpropan-2-yl 2-aminoacetate?
The canonical SMILES for phenylmethanethiol;1-phenylpropan-2-yl 2-aminoacetate is CC(Cc1ccccc1)OC(=O)CN.SCc1ccccc1.
What is the InChIKey of phenylmethanethiol;1-phenylpropan-2-yl 2-aminoacetate?
The InChIKey is RIACEPNBLIVWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C7H8S/c1-9(14-11(13)8-12)7-10-5-3-2-4-6-10;8-6-7-4-2-1-3-5-7/h2-6,9H,7-8,12H2,1H3;1-5,8H,6H2.
What are the key properties of phenylmethanethiol;1-phenylpropan-2-yl 2-aminoacetate?
phenylmethanethiol;1-phenylpropan-2-yl 2-aminoacetate has a molecular weight of 317.45 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethanethiol;1-phenylpropan-2-yl 2-aminoacetate is sourced from PubChem (CID 142299066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).