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

C19H35N5O6S — CID 90987352

IUPAC(2S)-2-(dimethylsulfamoylamino)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESCN(C)S(=O)(=O)N[C@](C)(NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O
InChIInChI=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
InChIKeyXQSYUXVFBOZFKF-BEFAXECRSA-N
MW461.59 g/mol
LogP-0.68
Rot. Bonds9

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 CID90987352
Molecular FormulaC19H35N5O6S
Molecular Weight461.59 g/mol
Exact Mass461.23
IUPAC Name(2S)-2-(dimethylsulfamoylamino)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESCN(C)S(=O)(=O)N[C@](C)(NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O
InChIInChI=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
InChIKeyXQSYUXVFBOZFKF-BEFAXECRSA-N
XLogP-0.68
TPSA148.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).