2-[[2-[(4-phenoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid

C18H19NO4S — CID 22102408

IUPAC2-[[2-[(4-phenoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(CS)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H19NO4S/c20-17(21)11-19-18(22)14(12-24)10-13-6-8-16(9-7-13)23-15-4-2-1-3-5-15/h1-9,14,24H,10-12H2,(H,19,22)(H,20,21)
InChIKeyKTPHGXFEYJFQMP-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.77
Rot. Bonds8

About 2-[[2-[(4-phenoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid

2-[[2-[(4-phenoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid (PubChem CID 22102408) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[[2-[(4-phenoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-phenoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid
PubChem CID22102408
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name2-[[2-[(4-phenoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(CS)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H19NO4S/c20-17(21)11-19-18(22)14(12-24)10-13-6-8-16(9-7-13)23-15-4-2-1-3-5-15/h1-9,14,24H,10-12H2,(H,19,22)(H,20,21)
InChIKeyKTPHGXFEYJFQMP-UHFFFAOYSA-N
XLogP2.77
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate
CID 56608471
2-[[(2S)-2-benzyl-3-chloropropanoyl]amino]acetic acid
CID 11448220
2-[[2-[(3,5-diiodophenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid
CID 143820193
2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 18220005
2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
CID 19904478
(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
CID 88519240
2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid
CID 11739812
2-(4-phenoxyphenyl)ethane-1,1-diol
CID 20703819
[3-(1,3-thiazol-2-yl)phenyl] 2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]acetate
CID 142273740
3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid
CID 15120721
(3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one
CID 59660716
(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
CID 88752303

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-phenoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(4-phenoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid (CID 22102408) is 2-[[2-[(4-phenoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-phenoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(4-phenoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid is O=C(O)CNC(=O)C(CS)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[[2-[(4-phenoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid?
The InChIKey is KTPHGXFEYJFQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c20-17(21)11-19-18(22)14(12-24)10-13-6-8-16(9-7-13)23-15-4-2-1-3-5-15/h1-9,14,24H,10-12H2,(H,19,22)(H,20,21).
What are the key properties of 2-[[2-[(4-phenoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid?
2-[[2-[(4-phenoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid has a molecular weight of 345.42 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-phenoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 22102408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).