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

C22H28N3O6PS — CID 11237236

IUPAC[2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid
SMILESNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCCN1C(=O)CSCP(=O)(O)O
InChIInChI=1S/C22H28N3O6PS/c23-21(27)18(12-15-8-9-16-5-1-2-6-17(16)11-15)24-22(28)19-7-3-4-10-25(19)20(26)13-33-14-32(29,30)31/h1-2,5-6,8-9,11,18-19H,3-4,7,10,12-14H2,(H2,23,27)(H,24,28)(H2,29,30,31)/t18-,19-/m0/s1
InChIKeyHMNYSLBPHIOSRM-OALUTQOASA-N
MW493.52 g/mol
LogP1.60
Rot. Bonds9

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

[2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid (PubChem CID 11237236) has the molecular formula C22H28N3O6PS and a molecular weight of 493.52 g/mol. Its IUPAC name is [2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid.

Molecular Properties

Compound Name[2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid
PubChem CID11237236
Molecular FormulaC22H28N3O6PS
Molecular Weight493.52 g/mol
Exact Mass493.14
IUPAC Name[2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid
SMILESNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCCN1C(=O)CSCP(=O)(O)O
InChIInChI=1S/C22H28N3O6PS/c23-21(27)18(12-15-8-9-16-5-1-2-6-17(16)11-15)24-22(28)19-7-3-4-10-25(19)20(26)13-33-14-32(29,30)31/h1-2,5-6,8-9,11,18-19H,3-4,7,10,12-14H2,(H2,23,27)(H,24,28)(H2,29,30,31)/t18-,19-/m0/s1
InChIKeyHMNYSLBPHIOSRM-OALUTQOASA-N
XLogP1.60
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid
CID 69099546
2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]ethylsulfanylmethylphosphonic acid
CID 11363613
[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
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
[2-[2-[ethyl(naphthalen-2-yl)carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid
CID 69099617
[2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid
CID 11189178
(3R)-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]-3-[(2-chloroacetyl)amino]-5-oxopentanoic acid
CID 162459544
(2S)-1-[2-[2-(dihydroxymethyl)-3-oxoprop-2-enyl]sulfanylacetyl]-N-(2-naphthalen-2-yl-1-pyridin-2-ylethyl)piperidine-2-carboxamide
CID 143070470
(4S)-6-[(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]-6-oxohexanoic acid
CID 153374922
6-[2-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-(2,5-dioxopyrrol-1-yl)-6-oxohexanoic acid
CID 166680584

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]-2-oxoethyl]sulfanylmethylphosphonic acid?
The IUPAC name of [2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid (CID 11237236) is [2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic 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]-2-oxoethyl]sulfanylmethylphosphonic acid?
The canonical SMILES for [2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid is NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCCN1C(=O)CSCP(=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]-2-oxoethyl]sulfanylmethylphosphonic acid?
The InChIKey is HMNYSLBPHIOSRM-OALUTQOASA-N. The full InChI is InChI=1S/C22H28N3O6PS/c23-21(27)18(12-15-8-9-16-5-1-2-6-17(16)11-15)24-22(28)19-7-3-4-10-25(19)20(26)13-33-14-32(29,30)31/h1-2,5-6,8-9,11,18-19H,3-4,7,10,12-14H2,(H2,23,27)(H,24,28)(H2,29,30,31)/t18-,19-/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]-2-oxoethyl]sulfanylmethylphosphonic acid?
[2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid has a molecular weight of 493.52 g/mol, XLogP of 1.60, 9 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]-2-oxoethyl]sulfanylmethylphosphonic acid is sourced from PubChem (CID 11237236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).