(2S)-2-(dimethylsulfamoylamino)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C19H35N5O6S — CID 90987352

About (2S)-2-(dimethylsulfamoylamino)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

(2S)-2-(dimethylsulfamoylamino)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 90987352) has the molecular formula C19H35N5O6S and a molecular weight of 461.59 g/mol. Its IUPAC name is (2S)-2-(dimethylsulfamoylamino)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(dimethylsulfamoylamino)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 90987352
• Molecular Formula: C19H35N5O6S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.23
• IUPAC Name: (2S)-2-(dimethylsulfamoylamino)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• SMILES: CN(C)S(=O)(=O)N[C@](C)(NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O
• InChI: InChI=1S/C19H35N5O6S/c1-19(18(27)28,22-31(29,30)23(2)3)21-17(26)15-5-4-12-24(13-15)16(25)7-6-14-8-10-20-11-9-14/h14-15,20,22H,4-13H2,1-3H3,(H,21,26)(H,27,28)/t15-,19+/m1/s1
• InChIKey: XQSYUXVFBOZFKF-BEFAXECRSA-N
• XLogP: -0.68
• TPSA: 148.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylsulfamoylamino)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-(dimethylsulfamoylamino)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 90987352) is (2S)-2-(dimethylsulfamoylamino)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-(dimethylsulfamoylamino)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-(dimethylsulfamoylamino)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is CN(C)S(=O)(=O)N[C@](C)(NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O.

What is the InChIKey of (2S)-2-(dimethylsulfamoylamino)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The InChIKey is XQSYUXVFBOZFKF-BEFAXECRSA-N. The full InChI is InChI=1S/C19H35N5O6S/c1-19(18(27)28,22-31(29,30)23(2)3)21-17(26)15-5-4-12-24(13-15)16(25)7-6-14-8-10-20-11-9-14/h14-15,20,22H,4-13H2,1-3H3,(H,21,26)(H,27,28)/t15-,19+/m1/s1.

What are the key properties of (2S)-2-(dimethylsulfamoylamino)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

(2S)-2-(dimethylsulfamoylamino)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 461.59 g/mol, XLogP of -0.68, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(dimethylsulfamoylamino)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 90987352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).