2-amino-4-[(4-imidazol-1-ylpiperidin-1-yl)sulfonylamino]butanoic acid

C12H21N5O4S — CID 67154426

IUPAC2-amino-4-[(4-imidazol-1-ylpiperidin-1-yl)sulfonylamino]butanoic acid
SMILESNC(CCNS(=O)(=O)N1CCC(n2ccnc2)CC1)C(=O)O
InChIInChI=1S/C12H21N5O4S/c13-11(12(18)19)1-4-15-22(20,21)17-6-2-10(3-7-17)16-8-5-14-9-16/h5,8-11,15H,1-4,6-7,13H2,(H,18,19)
InChIKeyLXCFWWOWDZEDRW-UHFFFAOYSA-N
MW331.40 g/mol
LogP-0.84
Rot. Bonds7

About 2-amino-4-[(4-imidazol-1-ylpiperidin-1-yl)sulfonylamino]butanoic acid

2-amino-4-[(4-imidazol-1-ylpiperidin-1-yl)sulfonylamino]butanoic acid (PubChem CID 67154426) has the molecular formula C12H21N5O4S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-amino-4-[(4-imidazol-1-ylpiperidin-1-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(4-imidazol-1-ylpiperidin-1-yl)sulfonylamino]butanoic acid
PubChem CID67154426
Molecular FormulaC12H21N5O4S
Molecular Weight331.40 g/mol
Exact Mass331.13
IUPAC Name2-amino-4-[(4-imidazol-1-ylpiperidin-1-yl)sulfonylamino]butanoic acid
SMILESNC(CCNS(=O)(=O)N1CCC(n2ccnc2)CC1)C(=O)O
InChIInChI=1S/C12H21N5O4S/c13-11(12(18)19)1-4-15-22(20,21)17-6-2-10(3-7-17)16-8-5-14-9-16/h5,8-11,15H,1-4,6-7,13H2,(H,18,19)
InChIKeyLXCFWWOWDZEDRW-UHFFFAOYSA-N
XLogP-0.84
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-imidazol-1-ylpiperidin-1-yl)sulfonylamino]butanoic acid?
The IUPAC name of 2-amino-4-[(4-imidazol-1-ylpiperidin-1-yl)sulfonylamino]butanoic acid (CID 67154426) is 2-amino-4-[(4-imidazol-1-ylpiperidin-1-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 2-amino-4-[(4-imidazol-1-ylpiperidin-1-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 2-amino-4-[(4-imidazol-1-ylpiperidin-1-yl)sulfonylamino]butanoic acid is NC(CCNS(=O)(=O)N1CCC(n2ccnc2)CC1)C(=O)O.
What is the InChIKey of 2-amino-4-[(4-imidazol-1-ylpiperidin-1-yl)sulfonylamino]butanoic acid?
The InChIKey is LXCFWWOWDZEDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O4S/c13-11(12(18)19)1-4-15-22(20,21)17-6-2-10(3-7-17)16-8-5-14-9-16/h5,8-11,15H,1-4,6-7,13H2,(H,18,19).
What are the key properties of 2-amino-4-[(4-imidazol-1-ylpiperidin-1-yl)sulfonylamino]butanoic acid?
2-amino-4-[(4-imidazol-1-ylpiperidin-1-yl)sulfonylamino]butanoic acid has a molecular weight of 331.40 g/mol, XLogP of -0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-imidazol-1-ylpiperidin-1-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 67154426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).