(2S)-2-(2,4-dimethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid

C19H29N3O3 — CID 97192195

IUPAC(2S)-2-(2,4-dimethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid
SMILESCc1ccc([C@@H](C(=O)O)N2CCN(CC(=O)NC(C)C)CC2)c(C)c1
InChIInChI=1S/C19H29N3O3/c1-13(2)20-17(23)12-21-7-9-22(10-8-21)18(19(24)25)16-6-5-14(3)11-15(16)4/h5-6,11,13,18H,7-10,12H2,1-4H3,(H,20,23)(H,24,25)/t18-/m0/s1
InChIKeyCBEQGASWBYXESF-SFHVURJKSA-N
MW347.46 g/mol
LogP1.57
Rot. Bonds6

About (2S)-2-(2,4-dimethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid

(2S)-2-(2,4-dimethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid (PubChem CID 97192195) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is (2S)-2-(2,4-dimethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2,4-dimethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid
PubChem CID97192195
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name(2S)-2-(2,4-dimethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid
SMILESCc1ccc([C@@H](C(=O)O)N2CCN(CC(=O)NC(C)C)CC2)c(C)c1
InChIInChI=1S/C19H29N3O3/c1-13(2)20-17(23)12-21-7-9-22(10-8-21)18(19(24)25)16-6-5-14(3)11-15(16)4/h5-6,11,13,18H,7-10,12H2,1-4H3,(H,20,23)(H,24,25)/t18-/m0/s1
InChIKeyCBEQGASWBYXESF-SFHVURJKSA-N
XLogP1.57
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(2,4-dimethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid with MolForge

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Related Compounds

2-(1,4-diazepan-1-yl)-N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 62839015
2-(2,4-dimethylphenyl)-2-piperazin-1-ylacetic acid
CID 54890187
(2S)-2-(2,4-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetic acid
CID 97209526
2-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 32720430
N-[1-(2,5-dimethylphenyl)ethyl]-2-piperazin-1-ylacetamide
CID 60851256
2-(4-cyclohexylpiperazin-1-yl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]acetamide
CID 51618800
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide
CID 78817652
N-[(S)-(2,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 95134605
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 8730839
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8730834
2-(4-cyclopentyl-1,4-diazepan-1-yl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]acetamide
CID 124752230
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 37106980

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dimethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(2,4-dimethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid (CID 97192195) is (2S)-2-(2,4-dimethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(2,4-dimethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(2,4-dimethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid is Cc1ccc([C@@H](C(=O)O)N2CCN(CC(=O)NC(C)C)CC2)c(C)c1.
What is the InChIKey of (2S)-2-(2,4-dimethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid?
The InChIKey is CBEQGASWBYXESF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-13(2)20-17(23)12-21-7-9-22(10-8-21)18(19(24)25)16-6-5-14(3)11-15(16)4/h5-6,11,13,18H,7-10,12H2,1-4H3,(H,20,23)(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-2-(2,4-dimethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid?
(2S)-2-(2,4-dimethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid has a molecular weight of 347.46 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dimethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 97192195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).