(2S)-2-[[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]amino]butanedioic acid

C18H25N3O6 — CID 126432592

IUPAC(2S)-2-[[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]amino]butanedioic acid
SMILESCOc1ccc(N2CCN(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC2(C)C)cc1
InChIInChI=1S/C18H25N3O6/c1-18(2)11-20(17(26)19-14(16(24)25)10-15(22)23)8-9-21(18)12-4-6-13(27-3)7-5-12/h4-7,14H,8-11H2,1-3H3,(H,19,26)(H,22,23)(H,24,25)/t14-/m0/s1
InChIKeyVLJUDRYWHKNVIG-AWEZNQCLSA-N
MW379.41 g/mol
LogP1.23
Rot. Bonds6

About (2S)-2-[[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]amino]butanedioic acid

(2S)-2-[[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]amino]butanedioic acid (PubChem CID 126432592) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is (2S)-2-[[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]amino]butanedioic acid
PubChem CID126432592
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name(2S)-2-[[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]amino]butanedioic acid
SMILESCOc1ccc(N2CCN(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC2(C)C)cc1
InChIInChI=1S/C18H25N3O6/c1-18(2)11-20(17(26)19-14(16(24)25)10-15(22)23)8-9-21(18)12-4-6-13(27-3)7-5-12/h4-7,14H,8-11H2,1-3H3,(H,19,26)(H,22,23)(H,24,25)/t14-/m0/s1
InChIKeyVLJUDRYWHKNVIG-AWEZNQCLSA-N
XLogP1.23
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 14771981
4-methoxy-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]butanoic acid
CID 63615061
[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 70752683
3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 82322525
(2S)-2-[[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]butanedioic acid
CID 106320831
(2,2-dimethyloxan-4-yl)-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone
CID 70722230
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
CID 112732957
(2R)-2-[(3-methoxypyrrolidine-1-carbonyl)amino]butanedioic acid
CID 103536216
3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
CID 70709388
4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid
CID 82322522
[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 70770006
(2S)-4-methoxy-2-[(3-methoxy-3-methylpiperidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 107393891

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]amino]butanedioic acid (CID 126432592) is (2S)-2-[[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]amino]butanedioic acid is COc1ccc(N2CCN(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC2(C)C)cc1.
What is the InChIKey of (2S)-2-[[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]amino]butanedioic acid?
The InChIKey is VLJUDRYWHKNVIG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-18(2)11-20(17(26)19-14(16(24)25)10-15(22)23)8-9-21(18)12-4-6-13(27-3)7-5-12/h4-7,14H,8-11H2,1-3H3,(H,19,26)(H,22,23)(H,24,25)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]amino]butanedioic acid?
(2S)-2-[[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]amino]butanedioic acid has a molecular weight of 379.41 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 126432592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).