(2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C13H20N2O5S — CID 106931669

IUPAC(2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CC[C@@H](NC(=O)CSCC#N)C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-13(2,3)20-11(17)5-4-9(12(18)19)15-10(16)8-21-7-6-14/h9H,4-5,7-8H2,1-3H3,(H,15,16)(H,18,19)/t9-/m1/s1
InChIKeyUJLVESHDQUPJOS-SECBINFHSA-N
MW316.38 g/mol
LogP0.93
Rot. Bonds8

About (2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 106931669) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is (2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID106931669
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name(2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CC[C@@H](NC(=O)CSCC#N)C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-13(2,3)20-11(17)5-4-9(12(18)19)15-10(16)8-21-7-6-14/h9H,4-5,7-8H2,1-3H3,(H,15,16)(H,18,19)/t9-/m1/s1
InChIKeyUJLVESHDQUPJOS-SECBINFHSA-N
XLogP0.93
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58996824
(2R)-2-[(2-acetamidoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 106931636
(2R)-2-(3-methylpentanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 106931624
(2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 78972935
(2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 61131350
2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 43355391
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
6-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-methylheptanoic acid
CID 65284856
(2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820679
(2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 131737339
(2R)-5-[(2-methylpropan-2-yl)oxy]-2-[[methyl(propyl)carbamoyl]amino]-5-oxopentanoic acid
CID 106931728
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 106931669) is (2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(C)(C)OC(=O)CC[C@@H](NC(=O)CSCC#N)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is UJLVESHDQUPJOS-SECBINFHSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-13(2,3)20-11(17)5-4-9(12(18)19)15-10(16)8-21-7-6-14/h9H,4-5,7-8H2,1-3H3,(H,15,16)(H,18,19)/t9-/m1/s1.
What are the key properties of (2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 316.38 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 106931669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).