3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(carboxyamino)propanoic acid

C16H21N3O5 — CID 170451593

IUPAC3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(carboxyamino)propanoic acid
SMILESCC(=O)N1CCN(c2ccc(CC(NC(=O)O)C(=O)O)cc2)CC1
InChIInChI=1S/C16H21N3O5/c1-11(20)18-6-8-19(9-7-18)13-4-2-12(3-5-13)10-14(15(21)22)17-16(23)24/h2-5,14,17H,6-10H2,1H3,(H,21,22)(H,23,24)
InChIKeyFTIZWKQUZZDIKF-UHFFFAOYSA-N
MW335.36 g/mol
LogP0.62
Rot. Bonds5

About 3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(carboxyamino)propanoic acid

3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(carboxyamino)propanoic acid (PubChem CID 170451593) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(carboxyamino)propanoic acid.

Molecular Properties

Compound Name3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(carboxyamino)propanoic acid
PubChem CID170451593
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(carboxyamino)propanoic acid
SMILESCC(=O)N1CCN(c2ccc(CC(NC(=O)O)C(=O)O)cc2)CC1
InChIInChI=1S/C16H21N3O5/c1-11(20)18-6-8-19(9-7-18)13-4-2-12(3-5-13)10-14(15(21)22)17-16(23)24/h2-5,14,17H,6-10H2,1H3,(H,21,22)(H,23,24)
InChIKeyFTIZWKQUZZDIKF-UHFFFAOYSA-N
XLogP0.62
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170451437
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-phenylpropanamide
CID 110406324
2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid
CID 135263317
1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone
CID 43280986
1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone
CID 59546040
2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid
CID 123994531
(2R)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-3-phenylpropanoic acid
CID 119367437
[(2R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
CID 30475476
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone
CID 70827633
1-[4-[4-[(cyclopropylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 43280982
N-[4-(4-acetylpiperazin-1-yl)phenyl]propanamide
CID 711710

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(carboxyamino)propanoic acid?
The IUPAC name of 3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(carboxyamino)propanoic acid (CID 170451593) is 3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(carboxyamino)propanoic acid.
What is the SMILES notation for 3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(carboxyamino)propanoic acid?
The canonical SMILES for 3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(carboxyamino)propanoic acid is CC(=O)N1CCN(c2ccc(CC(NC(=O)O)C(=O)O)cc2)CC1.
What is the InChIKey of 3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(carboxyamino)propanoic acid?
The InChIKey is FTIZWKQUZZDIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-11(20)18-6-8-19(9-7-18)13-4-2-12(3-5-13)10-14(15(21)22)17-16(23)24/h2-5,14,17H,6-10H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(carboxyamino)propanoic acid?
3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(carboxyamino)propanoic acid has a molecular weight of 335.36 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(carboxyamino)propanoic acid is sourced from PubChem (CID 170451593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).