(2R)-2-(3-methylphenyl)-2-[[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]amino]acetic acid

C20H24N4O3 — CID 126438621

IUPAC(2R)-2-(3-methylphenyl)-2-[[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]amino]acetic acid
SMILESCc1cccc([C@@H](NC(=O)N2CCN(Cc3cccnc3)CC2)C(=O)O)c1
InChIInChI=1S/C20H24N4O3/c1-15-4-2-6-17(12-15)18(19(25)26)22-20(27)24-10-8-23(9-11-24)14-16-5-3-7-21-13-16/h2-7,12-13,18H,8-11,14H2,1H3,(H,22,27)(H,25,26)/t18-/m1/s1
InChIKeyIPYQGUUJXVMDEW-GOSISDBHSA-N
MW368.44 g/mol
LogP2.04
Rot. Bonds5

About (2R)-2-(3-methylphenyl)-2-[[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]amino]acetic acid

(2R)-2-(3-methylphenyl)-2-[[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]amino]acetic acid (PubChem CID 126438621) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (2R)-2-(3-methylphenyl)-2-[[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-(3-methylphenyl)-2-[[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]amino]acetic acid
PubChem CID126438621
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name(2R)-2-(3-methylphenyl)-2-[[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]amino]acetic acid
SMILESCc1cccc([C@@H](NC(=O)N2CCN(Cc3cccnc3)CC2)C(=O)O)c1
InChIInChI=1S/C20H24N4O3/c1-15-4-2-6-17(12-15)18(19(25)26)22-20(27)24-10-8-23(9-11-24)14-16-5-3-7-21-13-16/h2-7,12-13,18H,8-11,14H2,1H3,(H,22,27)(H,25,26)/t18-/m1/s1
InChIKeyIPYQGUUJXVMDEW-GOSISDBHSA-N
XLogP2.04
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-(3-methylphenyl)-2-[[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]amino]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-(pyridin-3-ylmethyl)-N-[(1R)-1-pyridin-4-ylpropyl]piperazine-1-carboxamide
CID 124505398
N-(2,3-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149203
N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47238319
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78806232
[1-(3-methylphenyl)cyclopropyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 56818478
N-(4-propan-2-ylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149206
N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47139414
1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-2-pyridin-3-ylethanone
CID 110753929
(E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid
CID 60949229
N-(1-methyl-6-oxo-3-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 75462280
(4-propan-2-ylphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 110709119

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methylphenyl)-2-[[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]amino]acetic acid?
The IUPAC name of (2R)-2-(3-methylphenyl)-2-[[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]amino]acetic acid (CID 126438621) is (2R)-2-(3-methylphenyl)-2-[[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]amino]acetic acid.
What is the SMILES notation for (2R)-2-(3-methylphenyl)-2-[[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]amino]acetic acid?
The canonical SMILES for (2R)-2-(3-methylphenyl)-2-[[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]amino]acetic acid is Cc1cccc([C@@H](NC(=O)N2CCN(Cc3cccnc3)CC2)C(=O)O)c1.
What is the InChIKey of (2R)-2-(3-methylphenyl)-2-[[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]amino]acetic acid?
The InChIKey is IPYQGUUJXVMDEW-GOSISDBHSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-15-4-2-6-17(12-15)18(19(25)26)22-20(27)24-10-8-23(9-11-24)14-16-5-3-7-21-13-16/h2-7,12-13,18H,8-11,14H2,1H3,(H,22,27)(H,25,26)/t18-/m1/s1.
What are the key properties of (2R)-2-(3-methylphenyl)-2-[[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]amino]acetic acid?
(2R)-2-(3-methylphenyl)-2-[[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]amino]acetic acid has a molecular weight of 368.44 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-methylphenyl)-2-[[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]amino]acetic acid is sourced from PubChem (CID 126438621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).