(2S)-2-[[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C15H27N3O6 — CID 164848315

IUPAC(2S)-2-[[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H](O)[C@H](NC[C@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C15H27N3O6/c1-9(19)10(11(16)20)17-8-15(12(21)22)6-5-7-18(15)13(23)24-14(2,3)4/h9-10,17,19H,5-8H2,1-4H3,(H2,16,20)(H,21,22)/t9-,10+,15+/m1/s1
InChIKeyBUOCLVFWSZCHQT-FTGAXOIBSA-N
MW345.40 g/mol
LogP-0.34
Rot. Bonds6

About (2S)-2-[[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S)-2-[[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 164848315) has the molecular formula C15H27N3O6 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-[[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID164848315
Molecular FormulaC15H27N3O6
Molecular Weight345.40 g/mol
Exact Mass345.19
IUPAC Name(2S)-2-[[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H](O)[C@H](NC[C@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C15H27N3O6/c1-9(19)10(11(16)20)17-8-15(12(21)22)6-5-7-18(15)13(23)24-14(2,3)4/h9-10,17,19H,5-8H2,1-4H3,(H2,16,20)(H,21,22)/t9-,10+,15+/m1/s1
InChIKeyBUOCLVFWSZCHQT-FTGAXOIBSA-N
XLogP-0.34
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-[[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 164848315) is (2S)-2-[[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-[[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-[[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is C[C@@H](O)[C@H](NC[C@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of (2S)-2-[[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BUOCLVFWSZCHQT-FTGAXOIBSA-N. The full InChI is InChI=1S/C15H27N3O6/c1-9(19)10(11(16)20)17-8-15(12(21)22)6-5-7-18(15)13(23)24-14(2,3)4/h9-10,17,19H,5-8H2,1-4H3,(H2,16,20)(H,21,22)/t9-,10+,15+/m1/s1.
What are the key properties of (2S)-2-[[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S)-2-[[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of -0.34, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 164848315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).