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

C15H26N2O4S — CID 119242528

IUPAC2-[2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCCC(C)C(=O)N1CCCC(C(=O)NCCSCC(=O)O)C1
InChIInChI=1S/C15H26N2O4S/c1-3-11(2)15(21)17-7-4-5-12(9-17)14(20)16-6-8-22-10-13(18)19/h11-12H,3-10H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyQGKSMAXDFMIESY-UHFFFAOYSA-N
MW330.45 g/mol
LogP1.21
Rot. Bonds8

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

2-[2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119242528) has the molecular formula C15H26N2O4S and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-[2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
PubChem CID119242528
Molecular FormulaC15H26N2O4S
Molecular Weight330.45 g/mol
Exact Mass330.16
IUPAC Name2-[2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCCC(C)C(=O)N1CCCC(C(=O)NCCSCC(=O)O)C1
InChIInChI=1S/C15H26N2O4S/c1-3-11(2)15(21)17-7-4-5-12(9-17)14(20)16-6-8-22-10-13(18)19/h11-12H,3-10H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyQGKSMAXDFMIESY-UHFFFAOYSA-N
XLogP1.21
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 51.21
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-butanoylpiperidine-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242681
N-(3-hydroxy-4-methylpentyl)-1-(2-methylbutanoyl)piperidine-3-carboxamide
CID 111460809
(3S)-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 81120837
(3R)-N-ethyl-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxamide
CID 95318260
2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241765
4-methyl-2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119188599
2-methyl-2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119192353
cis-(1R,3S)-3-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678615
N-(2-aminoethyl)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxamide
CID 119480340
1-(2-methylbutanoyl)-N-(pyrrolidin-2-ylmethyl)piperidine-3-carboxamide;hydrochloride
CID 119510783
5-[[1-(2-methylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 62033036
2-[methyl-[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]acetic acid
CID 119172432

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid (CID 119242528) is 2-[2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid is CCC(C)C(=O)N1CCCC(C(=O)NCCSCC(=O)O)C1.
What is the InChIKey of 2-[2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is QGKSMAXDFMIESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4S/c1-3-11(2)15(21)17-7-4-5-12(9-17)14(20)16-6-8-22-10-13(18)19/h11-12H,3-10H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 330.45 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).