(2S,4R)-4-hydroxy-1-[(2S)-1-hydroxy-3,3-dimethyl-2-(phenoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid

C18H26N2O6 — CID 170450837

IUPAC(2S,4R)-4-hydroxy-1-[(2S)-1-hydroxy-3,3-dimethyl-2-(phenoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)Oc1ccccc1)C(O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C18H26N2O6/c1-18(2,3)14(19-17(25)26-12-7-5-4-6-8-12)15(22)20-10-11(21)9-13(20)16(23)24/h4-8,11,13-15,21-22H,9-10H2,1-3H3,(H,19,25)(H,23,24)/t11-,13+,14-,15?/m1/s1
InChIKeyGQJJBZZOWCPKEU-BMGQEUAGSA-N
MW366.41 g/mol
LogP1.03
Rot. Bonds5

About (2S,4R)-4-hydroxy-1-[(2S)-1-hydroxy-3,3-dimethyl-2-(phenoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-[(2S)-1-hydroxy-3,3-dimethyl-2-(phenoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid (PubChem CID 170450837) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-1-hydroxy-3,3-dimethyl-2-(phenoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2S)-1-hydroxy-3,3-dimethyl-2-(phenoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid
PubChem CID170450837
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name(2S,4R)-4-hydroxy-1-[(2S)-1-hydroxy-3,3-dimethyl-2-(phenoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)Oc1ccccc1)C(O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C18H26N2O6/c1-18(2,3)14(19-17(25)26-12-7-5-4-6-8-12)15(22)20-10-11(21)9-13(20)16(23)24/h4-8,11,13-15,21-22H,9-10H2,1-3H3,(H,19,25)(H,23,24)/t11-,13+,14-,15?/m1/s1
InChIKeyGQJJBZZOWCPKEU-BMGQEUAGSA-N
XLogP1.03
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-1-hydroxy-3,3-dimethyl-2-(phenoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-1-hydroxy-3,3-dimethyl-2-(phenoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid (CID 170450837) is (2S,4R)-4-hydroxy-1-[(2S)-1-hydroxy-3,3-dimethyl-2-(phenoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-1-hydroxy-3,3-dimethyl-2-(phenoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-1-hydroxy-3,3-dimethyl-2-(phenoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid is CC(C)(C)[C@H](NC(=O)Oc1ccccc1)C(O)N1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-1-hydroxy-3,3-dimethyl-2-(phenoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GQJJBZZOWCPKEU-BMGQEUAGSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-18(2,3)14(19-17(25)26-12-7-5-4-6-8-12)15(22)20-10-11(21)9-13(20)16(23)24/h4-8,11,13-15,21-22H,9-10H2,1-3H3,(H,19,25)(H,23,24)/t11-,13+,14-,15?/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-1-hydroxy-3,3-dimethyl-2-(phenoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-[(2S)-1-hydroxy-3,3-dimethyl-2-(phenoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid has a molecular weight of 366.41 g/mol, XLogP of 1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2S)-1-hydroxy-3,3-dimethyl-2-(phenoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170450837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).