2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid

C21H30N2O6 — CID 68947115

IUPAC2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid
SMILESC[C@H]1CN(Cc2ccc(C(C)(C(=O)O)C(=O)O)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O6/c1-14-12-22(10-11-23(14)19(28)29-20(2,3)4)13-15-6-8-16(9-7-15)21(5,17(24)25)18(26)27/h6-9,14H,10-13H2,1-5H3,(H,24,25)(H,26,27)/t14-/m0/s1
InChIKeyXRHOMCHJQAGMNO-AWEZNQCLSA-N
MW406.48 g/mol
LogP2.55
Rot. Bonds5

About 2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid

2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid (PubChem CID 68947115) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid
PubChem CID68947115
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid
SMILESC[C@H]1CN(Cc2ccc(C(C)(C(=O)O)C(=O)O)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O6/c1-14-12-22(10-11-23(14)19(28)29-20(2,3)4)13-15-6-8-16(9-7-15)21(5,17(24)25)18(26)27/h6-9,14H,10-13H2,1-5H3,(H,24,25)(H,26,27)/t14-/m0/s1
InChIKeyXRHOMCHJQAGMNO-AWEZNQCLSA-N
XLogP2.55
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic 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

tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
tert-butyl 4-benzyl-2-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carboxylate;ethane
CID 142251604
(2R)-4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440451
2-[3-methoxy-4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetic acid
CID 67127754
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 171396794
(2S)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440471
(2R)-4-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440493
4-[[(3R)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073056
tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
CID 163727927
tert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
CID 167512972

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid?
The IUPAC name of 2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid (CID 68947115) is 2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid.
What is the SMILES notation for 2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid?
The canonical SMILES for 2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid is C[C@H]1CN(Cc2ccc(C(C)(C(=O)O)C(=O)O)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid?
The InChIKey is XRHOMCHJQAGMNO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-14-12-22(10-11-23(14)19(28)29-20(2,3)4)13-15-6-8-16(9-7-15)21(5,17(24)25)18(26)27/h6-9,14H,10-13H2,1-5H3,(H,24,25)(H,26,27)/t14-/m0/s1.
What are the key properties of 2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid?
2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid has a molecular weight of 406.48 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid is sourced from PubChem (CID 68947115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).