[4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]cyclohexyl]oxy-propan-2-ylphosphinic acid

C12H25N2O4PS — CID 166937204

IUPAC[4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]cyclohexyl]oxy-propan-2-ylphosphinic acid
SMILESCC(C)P(=O)(O)OC1CCC(NC(=O)[C@H](N)CS)CC1
InChIInChI=1S/C12H25N2O4PS/c1-8(2)19(16,17)18-10-5-3-9(4-6-10)14-12(15)11(13)7-20/h8-11,20H,3-7,13H2,1-2H3,(H,14,15)(H,16,17)/t9?,10?,11-/m1/s1
InChIKeyNJKORWSYGVBGBH-VQXHTEKXSA-N
MW324.38 g/mol
LogP1.28
Rot. Bonds6

About [4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]cyclohexyl]oxy-propan-2-ylphosphinic acid

[4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]cyclohexyl]oxy-propan-2-ylphosphinic acid (PubChem CID 166937204) has the molecular formula C12H25N2O4PS and a molecular weight of 324.38 g/mol. Its IUPAC name is [4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]cyclohexyl]oxy-propan-2-ylphosphinic acid.

Molecular Properties

Compound Name[4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]cyclohexyl]oxy-propan-2-ylphosphinic acid
PubChem CID166937204
Molecular FormulaC12H25N2O4PS
Molecular Weight324.38 g/mol
Exact Mass324.13
IUPAC Name[4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]cyclohexyl]oxy-propan-2-ylphosphinic acid
SMILESCC(C)P(=O)(O)OC1CCC(NC(=O)[C@H](N)CS)CC1
InChIInChI=1S/C12H25N2O4PS/c1-8(2)19(16,17)18-10-5-3-9(4-6-10)14-12(15)11(13)7-20/h8-11,20H,3-7,13H2,1-2H3,(H,14,15)(H,16,17)/t9?,10?,11-/m1/s1
InChIKeyNJKORWSYGVBGBH-VQXHTEKXSA-N
XLogP1.28
TPSA101.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]cyclohexyl]oxy-propan-2-ylphosphinic acid with MolForge

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Related Compounds

2-amino-N-cyclopropyl-3-methylpentanamide
CID 24695258
2-amino-4-methyl-N-(oxan-4-yl)pentanamide
CID 43610149
(2R)-2-amino-N-(3-oxo-2-azaspiro[3.5]nonan-7-yl)-3-sulfanylpropanamide
CID 138664759
2-amino-N-(4-propan-2-ylcyclohexyl)pentanamide
CID 119339852
(4-methylcyclohexyl) 2-amino-3-sulfanylpropanoate
CID 61278027
(2S)-N-cyclopropyl-2-sulfanylpropanamide
CID 87518275
2-amino-3-methoxy-N-(3-methylcyclopentyl)propanamide
CID 114546127
2-methyl-N-[4-(2-methylpropanoylamino)cyclohexyl]propanamide
CID 5083762
(2R)-2-amino-3-hydroxy-N-(4-hydroxycyclohexyl)propanamide
CID 70908971
ethyl 2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]propanoate
CID 61498803
2-amino-N-(4-aminocyclohexyl)pentanamide
CID 62319442
2-amino-N-cyclooctyl-3-methoxypropanamide
CID 81082114

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]cyclohexyl]oxy-propan-2-ylphosphinic acid?
The IUPAC name of [4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]cyclohexyl]oxy-propan-2-ylphosphinic acid (CID 166937204) is [4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]cyclohexyl]oxy-propan-2-ylphosphinic acid.
What is the SMILES notation for [4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]cyclohexyl]oxy-propan-2-ylphosphinic acid?
The canonical SMILES for [4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]cyclohexyl]oxy-propan-2-ylphosphinic acid is CC(C)P(=O)(O)OC1CCC(NC(=O)[C@H](N)CS)CC1.
What is the InChIKey of [4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]cyclohexyl]oxy-propan-2-ylphosphinic acid?
The InChIKey is NJKORWSYGVBGBH-VQXHTEKXSA-N. The full InChI is InChI=1S/C12H25N2O4PS/c1-8(2)19(16,17)18-10-5-3-9(4-6-10)14-12(15)11(13)7-20/h8-11,20H,3-7,13H2,1-2H3,(H,14,15)(H,16,17)/t9?,10?,11-/m1/s1.
What are the key properties of [4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]cyclohexyl]oxy-propan-2-ylphosphinic acid?
[4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]cyclohexyl]oxy-propan-2-ylphosphinic acid has a molecular weight of 324.38 g/mol, XLogP of 1.28, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]cyclohexyl]oxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 166937204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).