4-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid

C12H17N3O5S — CID 119352881

IUPAC4-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid
SMILESCN(CC(=O)NCCCC(=O)O)S(=O)(=O)c1cccnc1
InChIInChI=1S/C12H17N3O5S/c1-15(9-11(16)14-7-3-5-12(17)18)21(19,20)10-4-2-6-13-8-10/h2,4,6,8H,3,5,7,9H2,1H3,(H,14,16)(H,17,18)
InChIKeyANMYFBPXBVKPFX-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.32
Rot. Bonds8

About 4-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid

4-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid (PubChem CID 119352881) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid
PubChem CID119352881
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name4-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid
SMILESCN(CC(=O)NCCCC(=O)O)S(=O)(=O)c1cccnc1
InChIInChI=1S/C12H17N3O5S/c1-15(9-11(16)14-7-3-5-12(17)18)21(19,20)10-4-2-6-13-8-10/h2,4,6,8H,3,5,7,9H2,1H3,(H,14,16)(H,17,18)
InChIKeyANMYFBPXBVKPFX-UHFFFAOYSA-N
XLogP-0.32
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.32
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-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid
CID 120526439
N-(3-aminobutyl)-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide
CID 119495672
2-[methyl(pyridin-3-ylsulfonyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 47029650
4-methyl-4-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]pentanoic acid
CID 119357610
N-[2-(2-methoxyphenyl)ethyl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide
CID 55666194
N-[2-(methylamino)propyl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide;dihydrochloride
CID 120830025
(2R)-3-methyl-2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid
CID 119369262
3-fluoro-4-methyl-N-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]ethyl]benzamide
CID 55666059
2-[benzenesulfonyl(methyl)amino]-N-[3-(methylamino)propyl]acetamide
CID 119429589
2-[benzenesulfonyl(methyl)amino]-N-pentylacetamide
CID 40604128
N-[3-(aminomethyl)pentan-3-yl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide
CID 119569250
2-methyl-N-[4-[[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]methyl]phenyl]propanamide
CID 55670864

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid (CID 119352881) is 4-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid is CN(CC(=O)NCCCC(=O)O)S(=O)(=O)c1cccnc1.
What is the InChIKey of 4-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid?
The InChIKey is ANMYFBPXBVKPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-15(9-11(16)14-7-3-5-12(17)18)21(19,20)10-4-2-6-13-8-10/h2,4,6,8H,3,5,7,9H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid?
4-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid has a molecular weight of 315.35 g/mol, XLogP of -0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 119352881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).