1-[2-[[2-(3-amino-3-oxopropyl)sulfanylacetyl]amino]ethyl]piperidine-4-carboxylic acid

C13H23N3O4S — CID 145134470

IUPAC1-[2-[[2-(3-amino-3-oxopropyl)sulfanylacetyl]amino]ethyl]piperidine-4-carboxylic acid
SMILESNC(=O)CCSCC(=O)NCCN1CCC(C(=O)O)CC1
InChIInChI=1S/C13H23N3O4S/c14-11(17)3-8-21-9-12(18)15-4-7-16-5-1-10(2-6-16)13(19)20/h10H,1-9H2,(H2,14,17)(H,15,18)(H,19,20)
InChIKeyIOQORKPEJPGMQJ-UHFFFAOYSA-N
MW317.41 g/mol
LogP-0.49
Rot. Bonds9

About 1-[2-[[2-(3-amino-3-oxopropyl)sulfanylacetyl]amino]ethyl]piperidine-4-carboxylic acid

1-[2-[[2-(3-amino-3-oxopropyl)sulfanylacetyl]amino]ethyl]piperidine-4-carboxylic acid (PubChem CID 145134470) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-[2-[[2-(3-amino-3-oxopropyl)sulfanylacetyl]amino]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(3-amino-3-oxopropyl)sulfanylacetyl]amino]ethyl]piperidine-4-carboxylic acid
PubChem CID145134470
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name1-[2-[[2-(3-amino-3-oxopropyl)sulfanylacetyl]amino]ethyl]piperidine-4-carboxylic acid
SMILESNC(=O)CCSCC(=O)NCCN1CCC(C(=O)O)CC1
InChIInChI=1S/C13H23N3O4S/c14-11(17)3-8-21-9-12(18)15-4-7-16-5-1-10(2-6-16)13(19)20/h10H,1-9H2,(H2,14,17)(H,15,18)(H,19,20)
InChIKeyIOQORKPEJPGMQJ-UHFFFAOYSA-N
XLogP-0.49
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 5-0.49
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(3-amino-3-oxopropyl)sulfanylacetyl]amino]ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[2-(3-amino-3-oxopropyl)sulfanylacetyl]amino]ethyl]piperidine-4-carboxylic acid (CID 145134470) is 1-[2-[[2-(3-amino-3-oxopropyl)sulfanylacetyl]amino]ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(3-amino-3-oxopropyl)sulfanylacetyl]amino]ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(3-amino-3-oxopropyl)sulfanylacetyl]amino]ethyl]piperidine-4-carboxylic acid is NC(=O)CCSCC(=O)NCCN1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[[2-(3-amino-3-oxopropyl)sulfanylacetyl]amino]ethyl]piperidine-4-carboxylic acid?
The InChIKey is IOQORKPEJPGMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c14-11(17)3-8-21-9-12(18)15-4-7-16-5-1-10(2-6-16)13(19)20/h10H,1-9H2,(H2,14,17)(H,15,18)(H,19,20).
What are the key properties of 1-[2-[[2-(3-amino-3-oxopropyl)sulfanylacetyl]amino]ethyl]piperidine-4-carboxylic acid?
1-[2-[[2-(3-amino-3-oxopropyl)sulfanylacetyl]amino]ethyl]piperidine-4-carboxylic acid has a molecular weight of 317.41 g/mol, XLogP of -0.49, 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-amino-3-oxopropyl)sulfanylacetyl]amino]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 145134470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).