[2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid

C18H27N2O5PS — CID 11189178

IUPAC[2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid
SMILESO=C(NCCCc1ccccc1)[C@@H]1CCCCN1C(=O)CSCP(=O)(O)O
InChIInChI=1S/C18H27N2O5PS/c21-17(13-27-14-26(23,24)25)20-12-5-4-10-16(20)18(22)19-11-6-9-15-7-2-1-3-8-15/h1-3,7-8,16H,4-6,9-14H2,(H,19,22)(H2,23,24,25)/t16-/m0/s1
InChIKeyYFQPRRPQIZINLY-INIZCTEOSA-N
MW414.46 g/mol
LogP1.98
Rot. Bonds9

About [2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid

[2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid (PubChem CID 11189178) has the molecular formula C18H27N2O5PS and a molecular weight of 414.46 g/mol. Its IUPAC name is [2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid.

Molecular Properties

Compound Name[2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid
PubChem CID11189178
Molecular FormulaC18H27N2O5PS
Molecular Weight414.46 g/mol
Exact Mass414.14
IUPAC Name[2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid
SMILESO=C(NCCCc1ccccc1)[C@@H]1CCCCN1C(=O)CSCP(=O)(O)O
InChIInChI=1S/C18H27N2O5PS/c21-17(13-27-14-26(23,24)25)20-12-5-4-10-16(20)18(22)19-11-6-9-15-7-2-1-3-8-15/h1-3,7-8,16H,4-6,9-14H2,(H,19,22)(H2,23,24,25)/t16-/m0/s1
InChIKeyYFQPRRPQIZINLY-INIZCTEOSA-N
XLogP1.98
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 59893762
(2R)-N-(3-benzamidopropyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 24720594
(2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide
CID 101173677
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide
CID 10937920
(2R)-N-(2-benzamidoethyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 24720617
[2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid
CID 11237236
[2-[2-[[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid
CID 69099546
4-phenyl-1-[2-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 15080758
N-(5-aminopentyl)-1-[2-(4-phenylphenyl)acetyl]piperidine-2-carboxamide
CID 10136100
N-(7-aminoheptyl)-1-[2-(4-phenylphenyl)acetyl]piperidine-2-carboxamide
CID 10137873
1-benzoyl-N-(3-hydroxypropyl)piperidine-2-carboxamide
CID 110887535

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid?
The IUPAC name of [2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid (CID 11189178) is [2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid.
What is the SMILES notation for [2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid?
The canonical SMILES for [2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid is O=C(NCCCc1ccccc1)[C@@H]1CCCCN1C(=O)CSCP(=O)(O)O.
What is the InChIKey of [2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid?
The InChIKey is YFQPRRPQIZINLY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N2O5PS/c21-17(13-27-14-26(23,24)25)20-12-5-4-10-16(20)18(22)19-11-6-9-15-7-2-1-3-8-15/h1-3,7-8,16H,4-6,9-14H2,(H,19,22)(H2,23,24,25)/t16-/m0/s1.
What are the key properties of [2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid?
[2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid has a molecular weight of 414.46 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid is sourced from PubChem (CID 11189178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).