2-[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetic acid

C19H26N2O4S — CID 119242488

IUPAC2-[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)C1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C19H26N2O4S/c22-17(7-6-15-4-2-1-3-5-15)21-11-8-16(9-12-21)19(25)20-10-13-26-14-18(23)24/h1-5,16H,6-14H2,(H,20,25)(H,23,24)
InChIKeyGIMZXCQRWUEQQP-UHFFFAOYSA-N
MW378.49 g/mol
LogP1.79
Rot. Bonds9

About 2-[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetic acid

2-[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119242488) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 2-[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetic acid
PubChem CID119242488
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name2-[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)C1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C19H26N2O4S/c22-17(7-6-15-4-2-1-3-5-15)21-11-8-16(9-12-21)19(25)20-10-13-26-14-18(23)24/h1-5,16H,6-14H2,(H,20,25)(H,23,24)
InChIKeyGIMZXCQRWUEQQP-UHFFFAOYSA-N
XLogP1.79
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetic 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

3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119177469
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55633459
1-(3-phenylpropanoyl)-N-(2-piperazin-1-ylethyl)piperidine-4-carboxamide
CID 119444991
1-(3-phenylpropanoyl)piperidine-4-carbohydrazide
CID 54794050
N-[2-(methylamino)propyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide;hydrochloride
CID 120832856
N-[1-(3-phenylpropanoyl)piperidin-4-yl]cyclopropanecarboxamide
CID 110820836
1-(3-phenylpropanoyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 46411181
1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 6930824
1-(3-phenoxypropanoyl)-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 55854450
N-benzyl-1-[3-(2-hydroxyphenyl)propanoyl]piperidine-4-carboxamide
CID 31588009
N-(3-methylphenyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113006134
N-[[2-(phenoxymethyl)phenyl]methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 46410497

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetic acid (CID 119242488) is 2-[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)C1CCN(C(=O)CCc2ccccc2)CC1.
What is the InChIKey of 2-[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is GIMZXCQRWUEQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c22-17(7-6-15-4-2-1-3-5-15)21-11-8-16(9-12-21)19(25)20-10-13-26-14-18(23)24/h1-5,16H,6-14H2,(H,20,25)(H,23,24).
What are the key properties of 2-[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 378.49 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).