(2R,3R,4S)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid

C16H29NO5 — CID 69135014

IUPAC(2R,3R,4S)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCCCCCC[C@@H]1C(=O)N([C@@H](O)C(C)C)[C@@H](C(=O)O)[C@]1(C)O
InChIInChI=1S/C16H29NO5/c1-5-6-7-8-9-11-14(19)17(13(18)10(2)3)12(15(20)21)16(11,4)22/h10-13,18,22H,5-9H2,1-4H3,(H,20,21)/t11-,12+,13+,16-/m1/s1
InChIKeyUSICJJGWHSCQIS-LMOYCYGVSA-N
MW315.41 g/mol
LogP1.59
Rot. Bonds8

About (2R,3R,4S)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid

(2R,3R,4S)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 69135014) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is (2R,3R,4S)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID69135014
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Name(2R,3R,4S)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCCCCCC[C@@H]1C(=O)N([C@@H](O)C(C)C)[C@@H](C(=O)O)[C@]1(C)O
InChIInChI=1S/C16H29NO5/c1-5-6-7-8-9-11-14(19)17(13(18)10(2)3)12(15(20)21)16(11,4)22/h10-13,18,22H,5-9H2,1-4H3,(H,20,21)/t11-,12+,13+,16-/m1/s1
InChIKeyUSICJJGWHSCQIS-LMOYCYGVSA-N
XLogP1.59
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid (CID 69135014) is (2R,3R,4S)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid is CCCCCC[C@@H]1C(=O)N([C@@H](O)C(C)C)[C@@H](C(=O)O)[C@]1(C)O.
What is the InChIKey of (2R,3R,4S)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is USICJJGWHSCQIS-LMOYCYGVSA-N. The full InChI is InChI=1S/C16H29NO5/c1-5-6-7-8-9-11-14(19)17(13(18)10(2)3)12(15(20)21)16(11,4)22/h10-13,18,22H,5-9H2,1-4H3,(H,20,21)/t11-,12+,13+,16-/m1/s1.
What are the key properties of (2R,3R,4S)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
(2R,3R,4S)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 315.41 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69135014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).