(2S)-4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid

C17H25N3O3 — CID 664093

IUPAC(2S)-4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C17H25N3O3/c1-13(2)12-15(16(21)22)18-17(23)20-10-8-19(9-11-20)14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,18,23)(H,21,22)/t15-/m0/s1
InChIKeySARHCKTXYRQWMR-HNNXBMFYSA-N
MW319.40 g/mol
LogP2.02
Rot. Bonds5

About (2S)-4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid

(2S)-4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid (PubChem CID 664093) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid
PubChem CID664093
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name(2S)-4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C17H25N3O3/c1-13(2)12-15(16(21)22)18-17(23)20-10-8-19(9-11-20)14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,18,23)(H,21,22)/t15-/m0/s1
InChIKeySARHCKTXYRQWMR-HNNXBMFYSA-N
XLogP2.02
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic 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)-4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid (CID 664093) is (2S)-4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid is CC(C)C[C@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid?
The InChIKey is SARHCKTXYRQWMR-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-13(2)12-15(16(21)22)18-17(23)20-10-8-19(9-11-20)14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,18,23)(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid?
(2S)-4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 664093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).