(2S,4R,5R)-5-(3-carboxypropyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C14H23NO7 — CID 58289499

IUPAC(2S,4R,5R)-5-(3-carboxypropyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](CCCC(=O)O)[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C14H23NO7/c1-14(2,3)22-13(21)15-8(5-4-6-11(17)18)10(16)7-9(15)12(19)20/h8-10,16H,4-7H2,1-3H3,(H,17,18)(H,19,20)/t8-,9+,10-/m1/s1
InChIKeyGGHLFKONDLTWKX-KXUCPTDWSA-N
MW317.34 g/mol
LogP1.06
Rot. Bonds5

About (2S,4R,5R)-5-(3-carboxypropyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R,5R)-5-(3-carboxypropyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 58289499) has the molecular formula C14H23NO7 and a molecular weight of 317.34 g/mol. Its IUPAC name is (2S,4R,5R)-5-(3-carboxypropyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R)-5-(3-carboxypropyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID58289499
Molecular FormulaC14H23NO7
Molecular Weight317.34 g/mol
Exact Mass317.15
IUPAC Name(2S,4R,5R)-5-(3-carboxypropyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](CCCC(=O)O)[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C14H23NO7/c1-14(2,3)22-13(21)15-8(5-4-6-11(17)18)10(16)7-9(15)12(19)20/h8-10,16H,4-7H2,1-3H3,(H,17,18)(H,19,20)/t8-,9+,10-/m1/s1
InChIKeyGGHLFKONDLTWKX-KXUCPTDWSA-N
XLogP1.06
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-5-(3-carboxypropyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R,5R)-5-(3-carboxypropyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 58289499) is (2S,4R,5R)-5-(3-carboxypropyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R,5R)-5-(3-carboxypropyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R,5R)-5-(3-carboxypropyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1[C@H](CCCC(=O)O)[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R,5R)-5-(3-carboxypropyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GGHLFKONDLTWKX-KXUCPTDWSA-N. The full InChI is InChI=1S/C14H23NO7/c1-14(2,3)22-13(21)15-8(5-4-6-11(17)18)10(16)7-9(15)12(19)20/h8-10,16H,4-7H2,1-3H3,(H,17,18)(H,19,20)/t8-,9+,10-/m1/s1.
What are the key properties of (2S,4R,5R)-5-(3-carboxypropyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R,5R)-5-(3-carboxypropyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-5-(3-carboxypropyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58289499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).