(2S)-1-[(2S)-2-[(5-hexyl-2-oxooxolan-3-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid

C18H30N2O5 — CID 14819161

IUPAC(2S)-1-[(2S)-2-[(5-hexyl-2-oxooxolan-3-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCC1CC(N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O)C(=O)O1
InChIInChI=1S/C18H30N2O5/c1-3-4-5-6-8-13-11-14(18(24)25-13)19-12(2)16(21)20-10-7-9-15(20)17(22)23/h12-15,19H,3-11H2,1-2H3,(H,22,23)/t12-,13?,14?,15-/m0/s1
InChIKeyOQAREQXDWSVBKW-PPWQZUPISA-N
MW354.45 g/mol
LogP1.69
Rot. Bonds9

About (2S)-1-[(2S)-2-[(5-hexyl-2-oxooxolan-3-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[(5-hexyl-2-oxooxolan-3-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 14819161) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(5-hexyl-2-oxooxolan-3-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(5-hexyl-2-oxooxolan-3-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID14819161
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Name(2S)-1-[(2S)-2-[(5-hexyl-2-oxooxolan-3-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCC1CC(N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O)C(=O)O1
InChIInChI=1S/C18H30N2O5/c1-3-4-5-6-8-13-11-14(18(24)25-13)19-12(2)16(21)20-10-7-9-15(20)17(22)23/h12-15,19H,3-11H2,1-2H3,(H,22,23)/t12-,13?,14?,15-/m0/s1
InChIKeyOQAREQXDWSVBKW-PPWQZUPISA-N
XLogP1.69
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2S)-1-[(2S)-2-[(5-hexyl-2-oxooxolan-3-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(5-hexyl-2-oxooxolan-3-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 14819161) is (2S)-1-[(2S)-2-[(5-hexyl-2-oxooxolan-3-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(5-hexyl-2-oxooxolan-3-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(5-hexyl-2-oxooxolan-3-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid is CCCCCCC1CC(N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O)C(=O)O1.
What is the InChIKey of (2S)-1-[(2S)-2-[(5-hexyl-2-oxooxolan-3-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OQAREQXDWSVBKW-PPWQZUPISA-N. The full InChI is InChI=1S/C18H30N2O5/c1-3-4-5-6-8-13-11-14(18(24)25-13)19-12(2)16(21)20-10-7-9-15(20)17(22)23/h12-15,19H,3-11H2,1-2H3,(H,22,23)/t12-,13?,14?,15-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(5-hexyl-2-oxooxolan-3-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[(5-hexyl-2-oxooxolan-3-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(5-hexyl-2-oxooxolan-3-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14819161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).