2-[[3-[(1-butanoylpiperidine-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid

C19H26N2O4S — CID 119240743

IUPAC2-[[3-[(1-butanoylpiperidine-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
SMILESCCCC(=O)N1CCCCC1C(=O)Nc1cccc(CSCC(=O)O)c1
InChIInChI=1S/C19H26N2O4S/c1-2-6-17(22)21-10-4-3-9-16(21)19(25)20-15-8-5-7-14(11-15)12-26-13-18(23)24/h5,7-8,11,16H,2-4,6,9-10,12-13H2,1H3,(H,20,25)(H,23,24)
InChIKeyLPBNIHPDQQRZBL-UHFFFAOYSA-N
MW378.49 g/mol
LogP3.12
Rot. Bonds8

About 2-[[3-[(1-butanoylpiperidine-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid

2-[[3-[(1-butanoylpiperidine-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid (PubChem CID 119240743) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 2-[[3-[(1-butanoylpiperidine-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[(1-butanoylpiperidine-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
PubChem CID119240743
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name2-[[3-[(1-butanoylpiperidine-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
SMILESCCCC(=O)N1CCCCC1C(=O)Nc1cccc(CSCC(=O)O)c1
InChIInChI=1S/C19H26N2O4S/c1-2-6-17(22)21-10-4-3-9-16(21)19(25)20-15-8-5-7-14(11-15)12-26-13-18(23)24/h5,7-8,11,16H,2-4,6,9-10,12-13H2,1H3,(H,20,25)(H,23,24)
InChIKeyLPBNIHPDQQRZBL-UHFFFAOYSA-N
XLogP3.12
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate
CID 60528914
5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid
CID 119255170
1-butanoyl-N-[4-(methylcarbamoyl)phenyl]piperidine-2-carboxamide
CID 60546086
3-[4-[(1-propanoylpiperidine-2-carbonyl)amino]phenyl]propanoic acid
CID 119252262
3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 120526262
2-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240650
1-butanoyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 60531568
methyl 2-[3-[[(2R)-1-(furan-2-carbonyl)piperidine-2-carbonyl]amino]phenyl]acetate
CID 99589299
3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid
CID 120613936
1-(2-phenylacetyl)-N-(3-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide
CID 47727451

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(1-butanoylpiperidine-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[(1-butanoylpiperidine-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid (CID 119240743) is 2-[[3-[(1-butanoylpiperidine-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[(1-butanoylpiperidine-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[(1-butanoylpiperidine-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid is CCCC(=O)N1CCCCC1C(=O)Nc1cccc(CSCC(=O)O)c1.
What is the InChIKey of 2-[[3-[(1-butanoylpiperidine-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
The InChIKey is LPBNIHPDQQRZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-2-6-17(22)21-10-4-3-9-16(21)19(25)20-15-8-5-7-14(11-15)12-26-13-18(23)24/h5,7-8,11,16H,2-4,6,9-10,12-13H2,1H3,(H,20,25)(H,23,24).
What are the key properties of 2-[[3-[(1-butanoylpiperidine-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
2-[[3-[(1-butanoylpiperidine-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid has a molecular weight of 378.49 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(1-butanoylpiperidine-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 119240743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).