2-[4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thiomorpholin-3-yl]acetic acid

C14H26N2O4S — CID 66443179

IUPAC2-[4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thiomorpholin-3-yl]acetic acid
SMILESCC(C)OCCCNC(=O)CN1CCSCC1CC(=O)O
InChIInChI=1S/C14H26N2O4S/c1-11(2)20-6-3-4-15-13(17)9-16-5-7-21-10-12(16)8-14(18)19/h11-12H,3-10H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyVTOQRIXWRRKMJW-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.81
Rot. Bonds9

About 2-[4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66443179) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-[4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thiomorpholin-3-yl]acetic acid
PubChem CID66443179
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name2-[4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thiomorpholin-3-yl]acetic acid
SMILESCC(C)OCCCNC(=O)CN1CCSCC1CC(=O)O
InChIInChI=1S/C14H26N2O4S/c1-11(2)20-6-3-4-15-13(17)9-16-5-7-21-10-12(16)8-14(18)19/h11-12H,3-10H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyVTOQRIXWRRKMJW-UHFFFAOYSA-N
XLogP0.81
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-propan-2-yloxyethyl)thiomorpholin-3-yl]acetic acid
CID 66444360
2-[4-[2-(2-acetylhydrazinyl)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
CID 66443982
4-[2-(3-methoxypropylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82905514
2-[4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]morpholin-2-yl]acetic acid
CID 66433883
2-[3-methyl-4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]piperazin-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 56550582
2-[2-(1-aminoethyl)piperidin-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 63256081
2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66445368
1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 63032025
2-[4-(2-methoxyethyl)thiomorpholin-3-yl]acetic acid
CID 66444150
2-[(2R,3R)-2-methyl-3-phenylpyrrolidin-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 95974806
2-[4-(2-anilino-2-oxoethyl)thiomorpholin-3-yl]acetic acid
CID 66445341
ethyl 1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]pyrrolidine-2-carboxylate
CID 62028758

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thiomorpholin-3-yl]acetic acid (CID 66443179) is 2-[4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thiomorpholin-3-yl]acetic acid is CC(C)OCCCNC(=O)CN1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is VTOQRIXWRRKMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-11(2)20-6-3-4-15-13(17)9-16-5-7-21-10-12(16)8-14(18)19/h11-12H,3-10H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 318.44 g/mol, XLogP of 0.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).