4-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]butanoic acid

C21H38N4O6 — CID 10456038

IUPAC4-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)N1CCCC(C(=O)NCCCC(=O)O)C1
InChIInChI=1S/C21H38N4O6/c1-21(2,3)31-20(30)24-16(9-4-5-11-22)19(29)25-13-7-8-15(14-25)18(28)23-12-6-10-17(26)27/h15-16H,4-14,22H2,1-3H3,(H,23,28)(H,24,30)(H,26,27)/t15?,16-/m0/s1
InChIKeyRFEHMWSZTYBLSD-LYKKTTPLSA-N
MW442.56 g/mol
LogP1.23
Rot. Bonds11

About 4-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]butanoic acid

4-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]butanoic acid (PubChem CID 10456038) has the molecular formula C21H38N4O6 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]butanoic acid
PubChem CID10456038
Molecular FormulaC21H38N4O6
Molecular Weight442.56 g/mol
Exact Mass442.28
IUPAC Name4-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)N1CCCC(C(=O)NCCCC(=O)O)C1
InChIInChI=1S/C21H38N4O6/c1-21(2,3)31-20(30)24-16(9-4-5-11-22)19(29)25-13-7-8-15(14-25)18(28)23-12-6-10-17(26)27/h15-16H,4-14,22H2,1-3H3,(H,23,28)(H,24,30)(H,26,27)/t15?,16-/m0/s1
InChIKeyRFEHMWSZTYBLSD-LYKKTTPLSA-N
XLogP1.23
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 4-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]butanoic acid (CID 10456038) is 4-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]butanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)N1CCCC(C(=O)NCCCC(=O)O)C1.
What is the InChIKey of 4-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]butanoic acid?
The InChIKey is RFEHMWSZTYBLSD-LYKKTTPLSA-N. The full InChI is InChI=1S/C21H38N4O6/c1-21(2,3)31-20(30)24-16(9-4-5-11-22)19(29)25-13-7-8-15(14-25)18(28)23-12-6-10-17(26)27/h15-16H,4-14,22H2,1-3H3,(H,23,28)(H,24,30)(H,26,27)/t15?,16-/m0/s1.
What are the key properties of 4-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]butanoic acid?
4-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]butanoic acid has a molecular weight of 442.56 g/mol, XLogP of 1.23, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 10456038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).