3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid

C17H30N4O5 — CID 10317079

IUPAC3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N1CCCC(C(=O)NCCC(=O)O)C1
InChIInChI=1S/C17H30N4O5/c1-12(22)20-14(6-2-3-8-18)17(26)21-10-4-5-13(11-21)16(25)19-9-7-15(23)24/h13-14H,2-11,18H2,1H3,(H,19,25)(H,20,22)(H,23,24)/t13?,14-/m0/s1
InChIKeyQYUYNGBMGFHKFY-KZUDCZAMSA-N
MW370.45 g/mol
LogP-0.55
Rot. Bonds10

About 3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid

3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 10317079) has the molecular formula C17H30N4O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid
PubChem CID10317079
Molecular FormulaC17H30N4O5
Molecular Weight370.45 g/mol
Exact Mass370.22
IUPAC Name3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N1CCCC(C(=O)NCCC(=O)O)C1
InChIInChI=1S/C17H30N4O5/c1-12(22)20-14(6-2-3-8-18)17(26)21-10-4-5-13(11-21)16(25)19-9-7-15(23)24/h13-14H,2-11,18H2,1H3,(H,19,25)(H,20,22)(H,23,24)/t13?,14-/m0/s1
InChIKeyQYUYNGBMGFHKFY-KZUDCZAMSA-N
XLogP-0.55
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
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 3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid (CID 10317079) is 3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid is CC(=O)N[C@@H](CCCCN)C(=O)N1CCCC(C(=O)NCCC(=O)O)C1.
What is the InChIKey of 3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is QYUYNGBMGFHKFY-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H30N4O5/c1-12(22)20-14(6-2-3-8-18)17(26)21-10-4-5-13(11-21)16(25)19-9-7-15(23)24/h13-14H,2-11,18H2,1H3,(H,19,25)(H,20,22)(H,23,24)/t13?,14-/m0/s1.
What are the key properties of 3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid?
3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 370.45 g/mol, XLogP of -0.55, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10317079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).