(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[4-oxo-4-(prop-2-ynylamino)butanoyl]pyrrolidine-2-carboxylic acid

C16H24N2O5 — CID 155788478

IUPAC(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[4-oxo-4-(prop-2-ynylamino)butanoyl]pyrrolidine-2-carboxylic acid
SMILESC#CCNC(=O)CCC(=O)N1C[C@H](OC(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C16H24N2O5/c1-5-8-17-13(19)6-7-14(20)18-10-11(23-16(2,3)4)9-12(18)15(21)22/h1,11-12H,6-10H2,2-4H3,(H,17,19)(H,21,22)/t11-,12+/m1/s1
InChIKeyJVMIWIPYEYSFFZ-NEPJUHHUSA-N
MW324.38 g/mol
LogP0.39
Rot. Bonds6

About (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[4-oxo-4-(prop-2-ynylamino)butanoyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[4-oxo-4-(prop-2-ynylamino)butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 155788478) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[4-oxo-4-(prop-2-ynylamino)butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[4-oxo-4-(prop-2-ynylamino)butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID155788478
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[4-oxo-4-(prop-2-ynylamino)butanoyl]pyrrolidine-2-carboxylic acid
SMILESC#CCNC(=O)CCC(=O)N1C[C@H](OC(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C16H24N2O5/c1-5-8-17-13(19)6-7-14(20)18-10-11(23-16(2,3)4)9-12(18)15(21)22/h1,11-12H,6-10H2,2-4H3,(H,17,19)(H,21,22)/t11-,12+/m1/s1
InChIKeyJVMIWIPYEYSFFZ-NEPJUHHUSA-N
XLogP0.39
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[4-oxo-4-(prop-2-ynylamino)butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[4-oxo-4-(prop-2-ynylamino)butanoyl]pyrrolidine-2-carboxylic acid (CID 155788478) is (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[4-oxo-4-(prop-2-ynylamino)butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[4-oxo-4-(prop-2-ynylamino)butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[4-oxo-4-(prop-2-ynylamino)butanoyl]pyrrolidine-2-carboxylic acid is C#CCNC(=O)CCC(=O)N1C[C@H](OC(C)(C)C)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[4-oxo-4-(prop-2-ynylamino)butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JVMIWIPYEYSFFZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-5-8-17-13(19)6-7-14(20)18-10-11(23-16(2,3)4)9-12(18)15(21)22/h1,11-12H,6-10H2,2-4H3,(H,17,19)(H,21,22)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[4-oxo-4-(prop-2-ynylamino)butanoyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[4-oxo-4-(prop-2-ynylamino)butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[4-oxo-4-(prop-2-ynylamino)butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155788478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).