1-[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid

C16H28N2O5 — CID 18943989

IUPAC1-[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(C(=O)N1CCCC1C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5/c1-10(2)12(17(6)15(22)23-16(3,4)5)13(19)18-9-7-8-11(18)14(20)21/h10-12H,7-9H2,1-6H3,(H,20,21)
InChIKeyNLPVWYOKMHFKPL-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.95
Rot. Bonds4

About 1-[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid

1-[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18943989) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18943989
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name1-[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(C(=O)N1CCCC1C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5/c1-10(2)12(17(6)15(22)23-16(3,4)5)13(19)18-9-7-8-11(18)14(20)21/h10-12H,7-9H2,1-6H3,(H,20,21)
InChIKeyNLPVWYOKMHFKPL-UHFFFAOYSA-N
XLogP1.95
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid (CID 18943989) is 1-[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid is CC(C)C(C(=O)N1CCCC1C(=O)O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NLPVWYOKMHFKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-10(2)12(17(6)15(22)23-16(3,4)5)13(19)18-9-7-8-11(18)14(20)21/h10-12H,7-9H2,1-6H3,(H,20,21).
What are the key properties of 1-[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
1-[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18943989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).