1-[2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetyl]piperidine-4-carboxylic acid

C13H24N2O4S — CID 106305639

IUPAC1-[2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CNCCSCCCO)CC1
InChIInChI=1S/C13H24N2O4S/c16-7-1-8-20-9-4-14-10-12(17)15-5-2-11(3-6-15)13(18)19/h11,14,16H,1-10H2,(H,18,19)
InChIKeyFENLPBVVCQOWLQ-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.01
Rot. Bonds9

About 1-[2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetyl]piperidine-4-carboxylic acid

1-[2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetyl]piperidine-4-carboxylic acid (PubChem CID 106305639) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-[2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetyl]piperidine-4-carboxylic acid
PubChem CID106305639
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name1-[2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CNCCSCCCO)CC1
InChIInChI=1S/C13H24N2O4S/c16-7-1-8-20-9-4-14-10-12(17)15-5-2-11(3-6-15)13(18)19/h11,14,16H,1-10H2,(H,18,19)
InChIKeyFENLPBVVCQOWLQ-UHFFFAOYSA-N
XLogP0.01
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-piperidin-1-ylethanone
CID 106310504
1-[2-(3-methylsulfanylpropylamino)acetyl]piperidine-4-carboxylic acid
CID 103252031
1-[2-(3-methoxypropylamino)acetyl]piperidine-4-carboxylic acid
CID 103237166
1-[2-(2-methoxyethylamino)acetyl]piperidine-4-carboxylic acid
CID 79280780
1-[2-[[3-(dimethylamino)-3-oxopropyl]amino]acetyl]piperidine-4-carboxylic acid
CID 103244738
1-[2-(2-methylpropylamino)acetyl]piperidine-4-carboxylic acid
CID 103869483
1-[2-[[2-(methylamino)-2-oxoethyl]amino]acetyl]piperidine-4-carboxylic acid
CID 103237505
1-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]piperidine-4-carboxylic acid
CID 114154411
1-[2-[(2-ethyl-4-hydroxybutyl)amino]acetyl]piperidine-4-carboxylic acid
CID 103259024
1-[2-[(3-ethoxy-3-oxopropyl)amino]acetyl]piperidine-4-carboxylic acid
CID 103245400
1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid
CID 43092584
1-[2-[(2-methoxy-2-oxoethyl)amino]acetyl]piperidine-4-carboxylic acid
CID 103231226

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetyl]piperidine-4-carboxylic acid (CID 106305639) is 1-[2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CNCCSCCCO)CC1.
What is the InChIKey of 1-[2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetyl]piperidine-4-carboxylic acid?
The InChIKey is FENLPBVVCQOWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c16-7-1-8-20-9-4-14-10-12(17)15-5-2-11(3-6-15)13(18)19/h11,14,16H,1-10H2,(H,18,19).
What are the key properties of 1-[2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetyl]piperidine-4-carboxylic acid?
1-[2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 304.41 g/mol, XLogP of 0.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 106305639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).