4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid

C17H28N2O6 — CID 21015101

IUPAC4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid
SMILESC=CC[C@@](CC1CCN(C(=O)O)CC1)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H28N2O6/c1-5-8-17(13(20)21,18-14(22)25-16(2,3)4)11-12-6-9-19(10-7-12)15(23)24/h5,12H,1,6-11H2,2-4H3,(H,18,22)(H,20,21)(H,23,24)/t17-/m0/s1
InChIKeyDNJQSZDMOITMQB-KRWDZBQOSA-N
MW356.42 g/mol
LogP2.69
Rot. Bonds6

About 4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid

4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid (PubChem CID 21015101) has the molecular formula C17H28N2O6 and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid
PubChem CID21015101
Molecular FormulaC17H28N2O6
Molecular Weight356.42 g/mol
Exact Mass356.19
IUPAC Name4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid
SMILESC=CC[C@@](CC1CCN(C(=O)O)CC1)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H28N2O6/c1-5-8-17(13(20)21,18-14(22)25-16(2,3)4)11-12-6-9-19(10-7-12)15(23)24/h5,12H,1,6-11H2,2-4H3,(H,18,22)(H,20,21)(H,23,24)/t17-/m0/s1
InChIKeyDNJQSZDMOITMQB-KRWDZBQOSA-N
XLogP2.69
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid (CID 21015101) is 4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid is C=CC[C@@](CC1CCN(C(=O)O)CC1)(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid?
The InChIKey is DNJQSZDMOITMQB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H28N2O6/c1-5-8-17(13(20)21,18-14(22)25-16(2,3)4)11-12-6-9-19(10-7-12)15(23)24/h5,12H,1,6-11H2,2-4H3,(H,18,22)(H,20,21)(H,23,24)/t17-/m0/s1.
What are the key properties of 4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid?
4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 21015101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).