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

C14H24N2O4S — CID 119242681

IUPAC2-[2-[(1-butanoylpiperidine-3-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCCCC(=O)N1CCCC(C(=O)NCCSCC(=O)O)C1
InChIInChI=1S/C14H24N2O4S/c1-2-4-12(17)16-7-3-5-11(9-16)14(20)15-6-8-21-10-13(18)19/h11H,2-10H2,1H3,(H,15,20)(H,18,19)
InChIKeyUPQCRGSSFPVSLJ-UHFFFAOYSA-N
MW316.42 g/mol
LogP0.96
Rot. Bonds8

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

2-[2-[(1-butanoylpiperidine-3-carbonyl)amino]ethylsulfanyl]acetic acid (PubChem CID 119242681) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is 2-[2-[(1-butanoylpiperidine-3-carbonyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1-butanoylpiperidine-3-carbonyl)amino]ethylsulfanyl]acetic acid
PubChem CID119242681
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name2-[2-[(1-butanoylpiperidine-3-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCCCC(=O)N1CCCC(C(=O)NCCSCC(=O)O)C1
InChIInChI=1S/C14H24N2O4S/c1-2-4-12(17)16-7-3-5-11(9-16)14(20)15-6-8-21-10-13(18)19/h11H,2-10H2,1H3,(H,15,20)(H,18,19)
InChIKeyUPQCRGSSFPVSLJ-UHFFFAOYSA-N
XLogP0.96
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119242528
2-[2-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119242294
methyl 3-[(1-butanoylpiperidine-3-carbonyl)amino]propanoate
CID 60527593
N-(3-aminopropyl)-1-butanoylpiperidine-3-carboxamide;hydrochloride
CID 119407805
2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241765
N-(2-amino-2-methylpropyl)-1-butanoylpiperidine-3-carboxamide
CID 119629275
1-(3-aminopropanoyl)-N-propylpiperidine-3-carboxamide;hydrochloride
CID 119311754
2-[(1-butanoylpiperidine-3-carbonyl)amino]-2-methylpentanoic acid
CID 119192417
(2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid
CID 120614310
cis-(1S,3R)-3-[(1-butanoylpiperidine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120675880
N-(2-aminoethyl)-1-(3-propoxypropanoyl)piperidine-3-carboxamide
CID 63252023
1-butanoyl-N-[2-(furan-2-carbonylamino)ethyl]piperidine-3-carboxamide
CID 55883255

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-butanoylpiperidine-3-carbonyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(1-butanoylpiperidine-3-carbonyl)amino]ethylsulfanyl]acetic acid (CID 119242681) is 2-[2-[(1-butanoylpiperidine-3-carbonyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(1-butanoylpiperidine-3-carbonyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(1-butanoylpiperidine-3-carbonyl)amino]ethylsulfanyl]acetic acid is CCCC(=O)N1CCCC(C(=O)NCCSCC(=O)O)C1.
What is the InChIKey of 2-[2-[(1-butanoylpiperidine-3-carbonyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is UPQCRGSSFPVSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-2-4-12(17)16-7-3-5-11(9-16)14(20)15-6-8-21-10-13(18)19/h11H,2-10H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-[2-[(1-butanoylpiperidine-3-carbonyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(1-butanoylpiperidine-3-carbonyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 316.42 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-butanoylpiperidine-3-carbonyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).