2-[4-[3-[(2-phenylacetyl)amino]propanoyl]thiomorpholin-3-yl]acetic acid

C17H22N2O4S — CID 119210347

IUPAC2-[4-[3-[(2-phenylacetyl)amino]propanoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)CCNC(=O)Cc1ccccc1
InChIInChI=1S/C17H22N2O4S/c20-15(10-13-4-2-1-3-5-13)18-7-6-16(21)19-8-9-24-12-14(19)11-17(22)23/h1-5,14H,6-12H2,(H,18,20)(H,22,23)
InChIKeyPWSZFVKMJNZFBC-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.15
Rot. Bonds7

About 2-[4-[3-[(2-phenylacetyl)amino]propanoyl]thiomorpholin-3-yl]acetic acid

2-[4-[3-[(2-phenylacetyl)amino]propanoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210347) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[4-[3-[(2-phenylacetyl)amino]propanoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[(2-phenylacetyl)amino]propanoyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210347
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name2-[4-[3-[(2-phenylacetyl)amino]propanoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)CCNC(=O)Cc1ccccc1
InChIInChI=1S/C17H22N2O4S/c20-15(10-13-4-2-1-3-5-13)18-7-6-16(21)19-8-9-24-12-14(19)11-17(22)23/h1-5,14H,6-12H2,(H,18,20)(H,22,23)
InChIKeyPWSZFVKMJNZFBC-UHFFFAOYSA-N
XLogP1.15
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[(2-phenylacetyl)amino]acetyl]thiomorpholin-3-yl]acetic acid
CID 119210083
2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid
CID 119210887
2-[4-[2-[4-(2-methylpropyl)phenyl]acetyl]thiomorpholin-3-yl]acetic acid
CID 119210376
2-[4-[3-(furan-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 66443081
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
2-[4-[2-(2-methoxyethylamino)acetyl]thiomorpholin-3-yl]acetic acid
CID 79291484
2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210440
2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210082
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid
CID 120686600
2-[4-[3-(4-ethylsulfonylphenyl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 120520746
2-(4-methylphenyl)-N-[[4-[2-(4-methylphenyl)acetyl]thiomorpholin-3-yl]methyl]acetamide
CID 75440848

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2-phenylacetyl)amino]propanoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-[(2-phenylacetyl)amino]propanoyl]thiomorpholin-3-yl]acetic acid (CID 119210347) is 2-[4-[3-[(2-phenylacetyl)amino]propanoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[(2-phenylacetyl)amino]propanoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[(2-phenylacetyl)amino]propanoyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)CCNC(=O)Cc1ccccc1.
What is the InChIKey of 2-[4-[3-[(2-phenylacetyl)amino]propanoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is PWSZFVKMJNZFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c20-15(10-13-4-2-1-3-5-13)18-7-6-16(21)19-8-9-24-12-14(19)11-17(22)23/h1-5,14H,6-12H2,(H,18,20)(H,22,23).
What are the key properties of 2-[4-[3-[(2-phenylacetyl)amino]propanoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3-[(2-phenylacetyl)amino]propanoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 350.44 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2-phenylacetyl)amino]propanoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).