2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid

C15H20N2O4S — CID 142092504

IUPAC2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCCC(NS(=O)Cc2ccccc2)C1=O
InChIInChI=1S/C15H20N2O4S/c18-14(19)10-17-9-5-4-8-13(15(17)20)16-22(21)11-12-6-2-1-3-7-12/h1-3,6-7,13,16H,4-5,8-11H2,(H,18,19)
InChIKeyMVDCLBNAMIHJBL-UHFFFAOYSA-N
MW324.40 g/mol
LogP0.91
Rot. Bonds6

About 2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid

2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid (PubChem CID 142092504) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid
PubChem CID142092504
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCCC(NS(=O)Cc2ccccc2)C1=O
InChIInChI=1S/C15H20N2O4S/c18-14(19)10-17-9-5-4-8-13(15(17)20)16-22(21)11-12-6-2-1-3-7-12/h1-3,6-7,13,16H,4-5,8-11H2,(H,18,19)
InChIKeyMVDCLBNAMIHJBL-UHFFFAOYSA-N
XLogP0.91
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 138056043
2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid
CID 23322524
2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid
CID 66806132
2-[2-oxo-3-(2-phenylethylsulfonylamino)piperidin-1-yl]acetic acid
CID 10688512
2-[(3S)-2-oxo-3-(1-phenylethylamino)piperidin-1-yl]acetic acid
CID 70269620
2-[3-(2,3-dihydro-1-benzofuran-3-carbonylamino)-2-oxoazepan-1-yl]acetic acid
CID 138028609
2-[(3S)-3-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-2-oxoazepan-1-yl]acetic acid
CID 54288376
2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid
CID 22945879
(3S)-1-benzyl-3-(methylamino)azepan-2-one
CID 58168871
2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid
CID 149368310
2-(2-oxo-3-phenylpiperidin-1-yl)acetic acid
CID 67358702
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 23322742

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid (CID 142092504) is 2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid is O=C(O)CN1CCCCC(NS(=O)Cc2ccccc2)C1=O.
What is the InChIKey of 2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid?
The InChIKey is MVDCLBNAMIHJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c18-14(19)10-17-9-5-4-8-13(15(17)20)16-22(21)11-12-6-2-1-3-7-12/h1-3,6-7,13,16H,4-5,8-11H2,(H,18,19).
What are the key properties of 2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid?
2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid has a molecular weight of 324.40 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 142092504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).