2-[1-[[2-(benzylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid

C15H19NO4S — CID 65444342

IUPAC2-[1-[[2-(benzylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)CC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C15H19NO4S/c17-13(16-9-12-4-2-1-3-5-12)10-21(20)11-15(6-7-15)8-14(18)19/h1-5H,6-11H2,(H,16,17)(H,18,19)
InChIKeyAJZITNPYTYWBQO-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.31
Rot. Bonds8

About 2-[1-[[2-(benzylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid

2-[1-[[2-(benzylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid (PubChem CID 65444342) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[1-[[2-(benzylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(benzylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid
PubChem CID65444342
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2-[1-[[2-(benzylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)CC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C15H19NO4S/c17-13(16-9-12-4-2-1-3-5-12)10-21(20)11-15(6-7-15)8-14(18)19/h1-5H,6-11H2,(H,16,17)(H,18,19)
InChIKeyAJZITNPYTYWBQO-UHFFFAOYSA-N
XLogP1.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1-[[2-(benzylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(benzylsulfinylmethyl)cyclopropyl]acetic acid
CID 65444144
2-[1-(phenylmethoxymethylsulfinylmethyl)cyclopropyl]acetic acid
CID 102940258
N-benzyl-2-[(4-fluorophenyl)methylsulfinyl]acetamide
CID 123100558
N-benzyl-2-[2-(benzylamino)-2-oxoethoxy]acetamide
CID 2322352
2-[1-(phenylmethoxymethyl)cyclopropyl]acetic acid
CID 65496133
N-benzyl-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]acetamide
CID 95326812
N-benzyl-2-[[1-(cyanomethyl)cyclopropyl]methylamino]acetamide
CID 65495607
1-benzyl-3-methylurea;ethane
CID 90763782
2-[1-[(2-phenylcyclopropyl)sulfinylmethyl]cyclopropyl]acetic acid
CID 116517936
N-benzyl-2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]acetamide
CID 114756431
N-benzyl-2-[[1-(hydroxymethyl)cyclopentyl]amino]acetamide
CID 55082631
N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylsulfinyl)acetamide
CID 71878711

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(benzylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[2-(benzylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid (CID 65444342) is 2-[1-[[2-(benzylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(benzylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(benzylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CS(=O)CC(=O)NCc2ccccc2)CC1.
What is the InChIKey of 2-[1-[[2-(benzylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid?
The InChIKey is AJZITNPYTYWBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c17-13(16-9-12-4-2-1-3-5-12)10-21(20)11-15(6-7-15)8-14(18)19/h1-5H,6-11H2,(H,16,17)(H,18,19).
What are the key properties of 2-[1-[[2-(benzylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid?
2-[1-[[2-(benzylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid has a molecular weight of 309.39 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(benzylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65444342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).