2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-2-carboxylic acid

C16H28N2O5 — CID 20622278

IUPAC2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C1(C(=O)O)CCCCN1
InChIInChI=1S/C16H28N2O5/c1-10(2)11(18-14(22)23-15(3,4)5)12(19)16(13(20)21)8-6-7-9-17-16/h10-11,17H,6-9H2,1-5H3,(H,18,22)(H,20,21)/t11-,16?/m0/s1
InChIKeyDCMAUTCZYUGBTC-CHPOKUKFSA-N
MW328.41 g/mol
LogP1.70
Rot. Bonds5

About 2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-2-carboxylic acid

2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-2-carboxylic acid (PubChem CID 20622278) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-2-carboxylic acid
PubChem CID20622278
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C1(C(=O)O)CCCCN1
InChIInChI=1S/C16H28N2O5/c1-10(2)11(18-14(22)23-15(3,4)5)12(19)16(13(20)21)8-6-7-9-17-16/h10-11,17H,6-9H2,1-5H3,(H,18,22)(H,20,21)/t11-,16?/m0/s1
InChIKeyDCMAUTCZYUGBTC-CHPOKUKFSA-N
XLogP1.70
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-2-carboxylic acid (CID 20622278) is 2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-2-carboxylic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C1(C(=O)O)CCCCN1.
What is the InChIKey of 2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-2-carboxylic acid?
The InChIKey is DCMAUTCZYUGBTC-CHPOKUKFSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-10(2)11(18-14(22)23-15(3,4)5)12(19)16(13(20)21)8-6-7-9-17-16/h10-11,17H,6-9H2,1-5H3,(H,18,22)(H,20,21)/t11-,16?/m0/s1.
What are the key properties of 2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-2-carboxylic acid?
2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-2-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 20622278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).