2-[4-[3-(cyclopropylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid

C13H23N3O3S — CID 66445327

IUPAC2-[4-[3-(cyclopropylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)NCCCNC1CC1
InChIInChI=1S/C13H23N3O3S/c17-12(18)8-11-9-20-7-6-16(11)13(19)15-5-1-4-14-10-2-3-10/h10-11,14H,1-9H2,(H,15,19)(H,17,18)
InChIKeyADXLTHRQBXASDZ-UHFFFAOYSA-N
MW301.41 g/mol
LogP0.73
Rot. Bonds7

About 2-[4-[3-(cyclopropylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid

2-[4-[3-(cyclopropylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66445327) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-[4-[3-(cyclopropylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(cyclopropylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid
PubChem CID66445327
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name2-[4-[3-(cyclopropylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)NCCCNC1CC1
InChIInChI=1S/C13H23N3O3S/c17-12(18)8-11-9-20-7-6-16(11)13(19)15-5-1-4-14-10-2-3-10/h10-11,14H,1-9H2,(H,15,19)(H,17,18)
InChIKeyADXLTHRQBXASDZ-UHFFFAOYSA-N
XLogP0.73
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66445368
2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66443812
2-[4-(2-thiophen-2-ylethylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66443935
2-[4-[(1-methylcyclopentyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66420191
2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443005
2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444189
2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444010
2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 79558482
2-[4-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66420003
2-[4-[2-(cyclohexylcarbamoylamino)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210797
2-[1-[3-(methylamino)propylcarbamoyl]pyrrolidin-2-yl]acetic acid
CID 61404883
1-[3-(cyclopropylamino)propylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79382716

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(cyclopropylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(cyclopropylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid (CID 66445327) is 2-[4-[3-(cyclopropylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(cyclopropylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(cyclopropylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)NCCCNC1CC1.
What is the InChIKey of 2-[4-[3-(cyclopropylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is ADXLTHRQBXASDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c17-12(18)8-11-9-20-7-6-16(11)13(19)15-5-1-4-14-10-2-3-10/h10-11,14H,1-9H2,(H,15,19)(H,17,18).
What are the key properties of 2-[4-[3-(cyclopropylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3-(cyclopropylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 301.41 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(cyclopropylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66445327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).