2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]ethylsulfanylmethylphosphonic acid

C22H30N3O5PS — CID 11363613

IUPAC2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]ethylsulfanylmethylphosphonic acid
SMILESNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCCN1CCSCP(=O)(O)O
InChIInChI=1S/C22H30N3O5PS/c23-21(26)19(14-16-8-9-17-5-1-2-6-18(17)13-16)24-22(27)20-7-3-4-10-25(20)11-12-32-15-31(28,29)30/h1-2,5-6,8-9,13,19-20H,3-4,7,10-12,14-15H2,(H2,23,26)(H,24,27)(H2,28,29,30)/t19-,20-/m0/s1
InChIKeyIZBHHGXMFGNGQJ-PMACEKPBSA-N
MW479.54 g/mol
LogP2.08
Rot. Bonds10

About 2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]ethylsulfanylmethylphosphonic acid

2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]ethylsulfanylmethylphosphonic acid (PubChem CID 11363613) has the molecular formula C22H30N3O5PS and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]ethylsulfanylmethylphosphonic acid.

Molecular Properties

Compound Name2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]ethylsulfanylmethylphosphonic acid
PubChem CID11363613
Molecular FormulaC22H30N3O5PS
Molecular Weight479.54 g/mol
Exact Mass479.16
IUPAC Name2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]ethylsulfanylmethylphosphonic acid
SMILESNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCCN1CCSCP(=O)(O)O
InChIInChI=1S/C22H30N3O5PS/c23-21(26)19(14-16-8-9-17-5-1-2-6-18(17)13-16)24-22(27)20-7-3-4-10-25(20)11-12-32-15-31(28,29)30/h1-2,5-6,8-9,13,19-20H,3-4,7,10-12,14-15H2,(H2,23,26)(H,24,27)(H2,28,29,30)/t19-,20-/m0/s1
InChIKeyIZBHHGXMFGNGQJ-PMACEKPBSA-N
XLogP2.08
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

[2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid
CID 11237236
[3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylmethylphosphonic acid
CID 69099657
[(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid
CID 11388290
[3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-2-[3-[(4-chlorophenyl)methylsulfanyl]propanoylamino]-3-oxopropyl]sulfanylmethylphosphonic acid
CID 69099502
[2-[2-[[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid
CID 69099546
butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]carbamate
CID 71068684
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(naphthalene-2-carbonyl)piperidine-4-carboxamide
CID 18734987
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-hydroxyphenyl)sulfanylpiperidine-2-carboxamide
CID 88587408
(2S)-1-[(2R)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 10433686
methyl (4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoate
CID 146018354
(4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid
CID 146018378
(3R)-4-[(2S)-2-[[(2S,5R)-8-amino-5-carbamoyl-1-naphthalen-2-yl-3,8-dioxooctan-2-yl]carbamoyl]piperidin-1-yl]-4-oxo-3-(prop-2-enoylamino)butanoic acid
CID 161224258

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]ethylsulfanylmethylphosphonic acid?
The IUPAC name of 2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]ethylsulfanylmethylphosphonic acid (CID 11363613) is 2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]ethylsulfanylmethylphosphonic acid.
What is the SMILES notation for 2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]ethylsulfanylmethylphosphonic acid?
The canonical SMILES for 2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]ethylsulfanylmethylphosphonic acid is NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCCN1CCSCP(=O)(O)O.
What is the InChIKey of 2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]ethylsulfanylmethylphosphonic acid?
The InChIKey is IZBHHGXMFGNGQJ-PMACEKPBSA-N. The full InChI is InChI=1S/C22H30N3O5PS/c23-21(26)19(14-16-8-9-17-5-1-2-6-18(17)13-16)24-22(27)20-7-3-4-10-25(20)11-12-32-15-31(28,29)30/h1-2,5-6,8-9,13,19-20H,3-4,7,10-12,14-15H2,(H2,23,26)(H,24,27)(H2,28,29,30)/t19-,20-/m0/s1.
What are the key properties of 2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]ethylsulfanylmethylphosphonic acid?
2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]ethylsulfanylmethylphosphonic acid has a molecular weight of 479.54 g/mol, XLogP of 2.08, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]ethylsulfanylmethylphosphonic acid is sourced from PubChem (CID 11363613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).