(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid

C16H28N2O3 — CID 5329300

IUPAC(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C=C(C)C
InChIInChI=1S/C16H28N2O3/c1-9(2)6-12-8-14(16(20)21)18-15(12)13(7-10(3)4)17-11(5)19/h6,10,12-15,18H,7-8H2,1-5H3,(H,17,19)(H,20,21)/t12-,13+,14-,15-/m1/s1
InChIKeyWBTMMKGCGSQAPB-LXTVHRRPSA-N
MW296.41 g/mol
LogP1.93
Rot. Bonds6

About (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid

(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid (PubChem CID 5329300) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid
PubChem CID5329300
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C=C(C)C
InChIInChI=1S/C16H28N2O3/c1-9(2)6-12-8-14(16(20)21)18-15(12)13(7-10(3)4)17-11(5)19/h6,10,12-15,18H,7-8H2,1-5H3,(H,17,19)(H,20,21)/t12-,13+,14-,15-/m1/s1
InChIKeyWBTMMKGCGSQAPB-LXTVHRRPSA-N
XLogP1.93
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid (CID 5329300) is (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid is CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C=C(C)C.
What is the InChIKey of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WBTMMKGCGSQAPB-LXTVHRRPSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-9(2)6-12-8-14(16(20)21)18-15(12)13(7-10(3)4)17-11(5)19/h6,10,12-15,18H,7-8H2,1-5H3,(H,17,19)(H,20,21)/t12-,13+,14-,15-/m1/s1.
What are the key properties of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid?
(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5329300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).