(2S)-3-methyl-2-[[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid

C28H50N2O4 — CID 69023980

IUPAC(2S)-3-methyl-2-[[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,32)(H,33,34)/b12-11-/t24-,26-/m0/s1
InChIKeyNNOQPSRRXPOFDD-JYLPGNDYSA-N
MW478.72 g/mol
LogP6.24
Rot. Bonds19

About (2S)-3-methyl-2-[[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid

(2S)-3-methyl-2-[[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 69023980) has the molecular formula C28H50N2O4 and a molecular weight of 478.72 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID69023980
Molecular FormulaC28H50N2O4
Molecular Weight478.72 g/mol
Exact Mass478.38
IUPAC Name(2S)-3-methyl-2-[[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,32)(H,33,34)/b12-11-/t24-,26-/m0/s1
InChIKeyNNOQPSRRXPOFDD-JYLPGNDYSA-N
XLogP6.24
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-3-methyl-2-[[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid (CID 69023980) is (2S)-3-methyl-2-[[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is NNOQPSRRXPOFDD-JYLPGNDYSA-N. The full InChI is InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,32)(H,33,34)/b12-11-/t24-,26-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 478.72 g/mol, XLogP of 6.24, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 69023980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).