(2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid

C20H31N3O3 — CID 119363797

IUPAC(2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1ccc(N2CCN(C(C)C)CC2)cc1)C(=O)O
InChIInChI=1S/C20H31N3O3/c1-14(2)13-18(20(25)26)21-19(24)16-5-7-17(8-6-16)23-11-9-22(10-12-23)15(3)4/h5-8,14-15,18H,9-13H2,1-4H3,(H,21,24)(H,25,26)/t18-/m1/s1
InChIKeyZIUSTZCZWHBCPT-GOSISDBHSA-N
MW361.49 g/mol
LogP2.45
Rot. Bonds7

About (2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid

(2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid (PubChem CID 119363797) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid
PubChem CID119363797
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name(2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1ccc(N2CCN(C(C)C)CC2)cc1)C(=O)O
InChIInChI=1S/C20H31N3O3/c1-14(2)13-18(20(25)26)21-19(24)16-5-7-17(8-6-16)23-11-9-22(10-12-23)15(3)4/h5-8,14-15,18H,9-13H2,1-4H3,(H,21,24)(H,25,26)/t18-/m1/s1
InChIKeyZIUSTZCZWHBCPT-GOSISDBHSA-N
XLogP2.45
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid with MolForge

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Related Compounds

2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119188047
(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119361717
N-(1-phenylethyl)-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 48732576
(2R)-2-phenyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]acetic acid
CID 119367760
N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 68512385
(2S)-4-methyl-2-[[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]pentanoic acid
CID 119362177
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 18186666
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
(2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid
CID 119361961
(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
CID 971688

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid (CID 119363797) is (2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid is CC(C)C[C@@H](NC(=O)c1ccc(N2CCN(C(C)C)CC2)cc1)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid?
The InChIKey is ZIUSTZCZWHBCPT-GOSISDBHSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-14(2)13-18(20(25)26)21-19(24)16-5-7-17(8-6-16)23-11-9-22(10-12-23)15(3)4/h5-8,14-15,18H,9-13H2,1-4H3,(H,21,24)(H,25,26)/t18-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid?
(2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid has a molecular weight of 361.49 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 119363797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).