2-[methyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid

C9H18N2O5S — CID 43356378

IUPAC2-[methyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)N(C)CC(=O)O
InChIInChI=1S/C9H18N2O5S/c1-4-5-17(15,16)10-7(2)9(14)11(3)6-8(12)13/h7,10H,4-6H2,1-3H3,(H,12,13)
InChIKeyDIOIXKRTJXIZOB-UHFFFAOYSA-N
MW266.32 g/mol
LogP-0.75
Rot. Bonds7

About 2-[methyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid

2-[methyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid (PubChem CID 43356378) has the molecular formula C9H18N2O5S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-[methyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid
PubChem CID43356378
Molecular FormulaC9H18N2O5S
Molecular Weight266.32 g/mol
Exact Mass266.09
IUPAC Name2-[methyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)N(C)CC(=O)O
InChIInChI=1S/C9H18N2O5S/c1-4-5-17(15,16)10-7(2)9(14)11(3)6-8(12)13/h7,10H,4-6H2,1-3H3,(H,12,13)
InChIKeyDIOIXKRTJXIZOB-UHFFFAOYSA-N
XLogP-0.75
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Cysteylcystein
CID 54133462
Cysteyl-glycine
CID 87524075
N,N'-Bis-acetyl-L-cystin-bis-methylamid
CID 129647870
2-[2-(Propylsulfonylamino)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265044
2-[2-Acetamidoethyl(3-fluoropropylsulfonyl)amino]propanoic acid
CID 120398834
2-[2-Acetamidoethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid
CID 120399096
2-[2-Acetamidoethyl(1,1,1-trifluoropropan-2-ylsulfonyl)amino]propanoic acid
CID 120399100
2-[2-Acetamidoethyl(2,2,2-trifluoroethylsulfonyl)amino]propanoic acid
CID 120605808
2-[2-Acetamidoethyl(4-fluorobutylsulfonyl)amino]propanoic acid
CID 121768473
Cys(Dioxidation)-Gly
CID 91746304
2-[[2-(Butylsulfonylamino)-3-hydroxypropanoyl]amino]propanoic acid
CID 21131887
(2R)-2-[[(2S)-2-amino-3-sulfopropanoyl]amino]-3-sulfanylpropanoic acid
CID 54133461

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid (CID 43356378) is 2-[methyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid is CCCS(=O)(=O)NC(C)C(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[methyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid?
The InChIKey is DIOIXKRTJXIZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O5S/c1-4-5-17(15,16)10-7(2)9(14)11(3)6-8(12)13/h7,10H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 2-[methyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid?
2-[methyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid has a molecular weight of 266.32 g/mol, XLogP of -0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid is sourced from PubChem (CID 43356378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).