1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carboxylic acid

C14H25N3O4 — CID 11702147

IUPAC1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carboxylic acid
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H25N3O4/c1-10(18)16-12(4-2-3-7-15)13(19)17-8-5-11(6-9-17)14(20)21/h11-12H,2-9,15H2,1H3,(H,16,18)(H,20,21)/t12-/m0/s1
InChIKeyNRLKNNBJMPRCAQ-LBPRGKRZSA-N
MW299.37 g/mol
LogP-0.06
Rot. Bonds7

About 1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carboxylic acid

1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carboxylic acid (PubChem CID 11702147) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carboxylic acid
PubChem CID11702147
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carboxylic acid
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H25N3O4/c1-10(18)16-12(4-2-3-7-15)13(19)17-8-5-11(6-9-17)14(20)21/h11-12H,2-9,15H2,1H3,(H,16,18)(H,20,21)/t12-/m0/s1
InChIKeyNRLKNNBJMPRCAQ-LBPRGKRZSA-N
XLogP-0.06
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carboxylic acid (CID 11702147) is 1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carboxylic acid is CC(=O)N[C@@H](CCCCN)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carboxylic acid?
The InChIKey is NRLKNNBJMPRCAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-10(18)16-12(4-2-3-7-15)13(19)17-8-5-11(6-9-17)14(20)21/h11-12H,2-9,15H2,1H3,(H,16,18)(H,20,21)/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carboxylic acid?
1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of -0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 11702147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).