methyl 4-[[2-[(3S)-3-(methanesulfonamido)piperidin-1-yl]acetyl]amino]butanoate

C13H25N3O5S — CID 95275410

IUPACmethyl 4-[[2-[(3S)-3-(methanesulfonamido)piperidin-1-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CCC[C@H](NS(C)(=O)=O)C1
InChIInChI=1S/C13H25N3O5S/c1-21-13(18)6-3-7-14-12(17)10-16-8-4-5-11(9-16)15-22(2,19)20/h11,15H,3-10H2,1-2H3,(H,14,17)/t11-/m0/s1
InChIKeyIMEZUKSZKCYFPK-NSHDSACASA-N
MW335.43 g/mol
LogP-0.93
Rot. Bonds8

About methyl 4-[[2-[(3S)-3-(methanesulfonamido)piperidin-1-yl]acetyl]amino]butanoate

methyl 4-[[2-[(3S)-3-(methanesulfonamido)piperidin-1-yl]acetyl]amino]butanoate (PubChem CID 95275410) has the molecular formula C13H25N3O5S and a molecular weight of 335.43 g/mol. Its IUPAC name is methyl 4-[[2-[(3S)-3-(methanesulfonamido)piperidin-1-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(3S)-3-(methanesulfonamido)piperidin-1-yl]acetyl]amino]butanoate
PubChem CID95275410
Molecular FormulaC13H25N3O5S
Molecular Weight335.43 g/mol
Exact Mass335.15
IUPAC Namemethyl 4-[[2-[(3S)-3-(methanesulfonamido)piperidin-1-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CCC[C@H](NS(C)(=O)=O)C1
InChIInChI=1S/C13H25N3O5S/c1-21-13(18)6-3-7-14-12(17)10-16-8-4-5-11(9-16)15-22(2,19)20/h11,15H,3-10H2,1-2H3,(H,14,17)/t11-/m0/s1
InChIKeyIMEZUKSZKCYFPK-NSHDSACASA-N
XLogP-0.93
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[(3S)-3-(methanesulfonamido)piperidin-1-yl]acetyl]amino]butanoate with MolForge

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Related Compounds

2-[(3R)-3-(methanesulfonamido)piperidin-1-yl]-N-(2-methoxyethyl)acetamide
CID 95142904
methyl 4-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 113281991
methyl 4-[[2-[3-(hydroxymethyl)piperidin-1-yl]acetyl]amino]butanoate
CID 60672200
methyl 4-[[2-[3-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]butanoate
CID 62358151
methyl 4-[3-(methanesulfonamido)piperidin-1-yl]sulfonylbutanoate
CID 61460744
methyl 4-[[2-[3-(aminomethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 55030515
methyl 4-[(1-ethylpiperidin-3-yl)sulfamoyl]butanoate
CID 61460228
methyl 4-[[2-(4-amino-3-ethylpiperidin-1-yl)acetyl]amino]butanoate
CID 81460156
2-[3-(methanesulfonamido)piperidin-1-yl]-N-(4-methylphenyl)acetamide
CID 163352401
2-(3-acetamidopiperidin-1-yl)-N-pentylacetamide
CID 87014513
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(3R)-3-(methanesulfonamido)piperidin-1-yl]acetamide
CID 100842533
N-(3-methoxypropyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 78787278

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(3S)-3-(methanesulfonamido)piperidin-1-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[(3S)-3-(methanesulfonamido)piperidin-1-yl]acetyl]amino]butanoate (CID 95275410) is methyl 4-[[2-[(3S)-3-(methanesulfonamido)piperidin-1-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[(3S)-3-(methanesulfonamido)piperidin-1-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[(3S)-3-(methanesulfonamido)piperidin-1-yl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CN1CCC[C@H](NS(C)(=O)=O)C1.
What is the InChIKey of methyl 4-[[2-[(3S)-3-(methanesulfonamido)piperidin-1-yl]acetyl]amino]butanoate?
The InChIKey is IMEZUKSZKCYFPK-NSHDSACASA-N. The full InChI is InChI=1S/C13H25N3O5S/c1-21-13(18)6-3-7-14-12(17)10-16-8-4-5-11(9-16)15-22(2,19)20/h11,15H,3-10H2,1-2H3,(H,14,17)/t11-/m0/s1.
What are the key properties of methyl 4-[[2-[(3S)-3-(methanesulfonamido)piperidin-1-yl]acetyl]amino]butanoate?
methyl 4-[[2-[(3S)-3-(methanesulfonamido)piperidin-1-yl]acetyl]amino]butanoate has a molecular weight of 335.43 g/mol, XLogP of -0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(3S)-3-(methanesulfonamido)piperidin-1-yl]acetyl]amino]butanoate is sourced from PubChem (CID 95275410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).