(2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid

C18H26N2O4 — CID 124683688

IUPAC(2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
SMILESCCc1ccc(O[C@@H](C)C(=O)N2CCN([C@@H](C)C(=O)O)CC2)cc1
InChIInChI=1S/C18H26N2O4/c1-4-15-5-7-16(8-6-15)24-14(3)17(21)20-11-9-19(10-12-20)13(2)18(22)23/h5-8,13-14H,4,9-12H2,1-3H3,(H,22,23)/t13-,14-/m0/s1
InChIKeyILCHQVVXSSLVKL-KBPBESRZSA-N
MW334.42 g/mol
LogP1.63
Rot. Bonds6

About (2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid

(2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid (PubChem CID 124683688) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
PubChem CID124683688
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
SMILESCCc1ccc(O[C@@H](C)C(=O)N2CCN([C@@H](C)C(=O)O)CC2)cc1
InChIInChI=1S/C18H26N2O4/c1-4-15-5-7-16(8-6-15)24-14(3)17(21)20-11-9-19(10-12-20)13(2)18(22)23/h5-8,13-14H,4,9-12H2,1-3H3,(H,22,23)/t13-,14-/m0/s1
InChIKeyILCHQVVXSSLVKL-KBPBESRZSA-N
XLogP1.63
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid with MolForge

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Related Compounds

2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981285
1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one
CID 146086073
1-[2-(4-ethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 54793784
1-(4-aminopiperidin-1-yl)-2-(4-ethylphenoxy)propan-1-one
CID 82043331
2-(4-ethylphenoxy)-1-[4-(3-hydroxypropyl)piperazin-1-yl]propan-1-one
CID 111434630
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one
CID 119796851
1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride
CID 119796866
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310090
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-ethylphenoxy)propan-1-one
CID 51704521
(2S)-2-[4-[(2S)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 125154249
1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride
CID 119796856
2-(4-ethylphenoxy)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propan-1-one
CID 120934263

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid (CID 124683688) is (2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid is CCc1ccc(O[C@@H](C)C(=O)N2CCN([C@@H](C)C(=O)O)CC2)cc1.
What is the InChIKey of (2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid?
The InChIKey is ILCHQVVXSSLVKL-KBPBESRZSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-4-15-5-7-16(8-6-15)24-14(3)17(21)20-11-9-19(10-12-20)13(2)18(22)23/h5-8,13-14H,4,9-12H2,1-3H3,(H,22,23)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid?
(2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid has a molecular weight of 334.42 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 124683688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).