2-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl-methylamino]propanoic acid

C15H21N3O6S — CID 119208731

IUPAC2-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl-methylamino]propanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)N(C)C(C)C(=O)O)cc1
InChIInChI=1S/C15H21N3O6S/c1-9(14(20)18(4)10(2)15(21)22)17-25(23,24)13-7-5-12(6-8-13)16-11(3)19/h5-10,17H,1-4H3,(H,16,19)(H,21,22)
InChIKeyVDBMVKAHBFVEFP-UHFFFAOYSA-N
MW371.42 g/mol
LogP0.24
Rot. Bonds7

About 2-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl-methylamino]propanoic acid

2-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl-methylamino]propanoic acid (PubChem CID 119208731) has the molecular formula C15H21N3O6S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl-methylamino]propanoic acid
PubChem CID119208731
Molecular FormulaC15H21N3O6S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Name2-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl-methylamino]propanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)N(C)C(C)C(=O)O)cc1
InChIInChI=1S/C15H21N3O6S/c1-9(14(20)18(4)10(2)15(21)22)17-25(23,24)13-7-5-12(6-8-13)16-11(3)19/h5-10,17H,1-4H3,(H,16,19)(H,21,22)
InChIKeyVDBMVKAHBFVEFP-UHFFFAOYSA-N
XLogP0.24
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-acetamidophenyl)sulfonylamino]propanoic acid
CID 3393223
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
CID 773550
2-[2-[(4-acetamidophenyl)sulfonylamino]propanoylamino]propanoic acid
CID 119224998
N-[4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]acetamide
CID 39086802
N-(4-acetamidophenyl)-2-(benzenesulfonamido)propanamide
CID 4240198
N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide
CID 3113473
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 7448579
N-(4-acetamidophenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 5125131
(2S)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 2100165
methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate
CID 17441403
N-[4-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propyl]sulfamoyl]phenyl]acetamide
CID 2179183
N-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]acetamide
CID 730422

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl-methylamino]propanoic acid?
The IUPAC name of 2-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl-methylamino]propanoic acid (CID 119208731) is 2-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl-methylamino]propanoic acid is CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)N(C)C(C)C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl-methylamino]propanoic acid?
The InChIKey is VDBMVKAHBFVEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6S/c1-9(14(20)18(4)10(2)15(21)22)17-25(23,24)13-7-5-12(6-8-13)16-11(3)19/h5-10,17H,1-4H3,(H,16,19)(H,21,22).
What are the key properties of 2-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl-methylamino]propanoic acid?
2-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl-methylamino]propanoic acid has a molecular weight of 371.42 g/mol, XLogP of 0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 119208731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).