3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoic acid

C20H36N4O6 — CID 11743323

IUPAC3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)N1CCCC(C(=O)NCCC(=O)O)C1
InChIInChI=1S/C20H36N4O6/c1-20(2,3)30-19(29)23-15(8-4-5-10-21)18(28)24-12-6-7-14(13-24)17(27)22-11-9-16(25)26/h14-15H,4-13,21H2,1-3H3,(H,22,27)(H,23,29)(H,25,26)/t14?,15-/m0/s1
InChIKeyRMPDPJUTEPDOAS-LOACHALJSA-N
MW428.53 g/mol
LogP0.84
Rot. Bonds10

About 3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoic acid

3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 11743323) has the molecular formula C20H36N4O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoic acid
PubChem CID11743323
Molecular FormulaC20H36N4O6
Molecular Weight428.53 g/mol
Exact Mass428.26
IUPAC Name3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)N1CCCC(C(=O)NCCC(=O)O)C1
InChIInChI=1S/C20H36N4O6/c1-20(2,3)30-19(29)23-15(8-4-5-10-21)18(28)24-12-6-7-14(13-24)17(27)22-11-9-16(25)26/h14-15H,4-13,21H2,1-3H3,(H,22,27)(H,23,29)(H,25,26)/t14?,15-/m0/s1
InChIKeyRMPDPJUTEPDOAS-LOACHALJSA-N
XLogP0.84
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoic acid (CID 11743323) is 3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)N1CCCC(C(=O)NCCC(=O)O)C1.
What is the InChIKey of 3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is RMPDPJUTEPDOAS-LOACHALJSA-N. The full InChI is InChI=1S/C20H36N4O6/c1-20(2,3)30-19(29)23-15(8-4-5-10-21)18(28)24-12-6-7-14(13-24)17(27)22-11-9-16(25)26/h14-15H,4-13,21H2,1-3H3,(H,22,27)(H,23,29)(H,25,26)/t14?,15-/m0/s1.
What are the key properties of 3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoic acid?
3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 428.53 g/mol, XLogP of 0.84, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11743323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).