(2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]piperidine-1-carboxylic acid

C18H33N3O5 — CID 148549312

IUPAC(2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCCCCNC(=O)[C@@H]1CCCCN1C(=O)O
InChIInChI=1S/C18H33N3O5/c1-18(2,3)26-16(23)20-12-8-5-4-7-11-19-15(22)14-10-6-9-13-21(14)17(24)25/h14H,4-13H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t14-/m0/s1
InChIKeyBUTRRHAEGBEIAC-AWEZNQCLSA-N
MW371.48 g/mol
LogP2.72
Rot. Bonds8

About (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]piperidine-1-carboxylic acid

(2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]piperidine-1-carboxylic acid (PubChem CID 148549312) has the molecular formula C18H33N3O5 and a molecular weight of 371.48 g/mol. Its IUPAC name is (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]piperidine-1-carboxylic acid
PubChem CID148549312
Molecular FormulaC18H33N3O5
Molecular Weight371.48 g/mol
Exact Mass371.24
IUPAC Name(2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCCCCNC(=O)[C@@H]1CCCCN1C(=O)O
InChIInChI=1S/C18H33N3O5/c1-18(2,3)26-16(23)20-12-8-5-4-7-11-19-15(22)14-10-6-9-13-21(14)17(24)25/h14H,4-13H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t14-/m0/s1
InChIKeyBUTRRHAEGBEIAC-AWEZNQCLSA-N
XLogP2.72
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate
CID 69287176
tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate
CID 21019257
tert-butyl (2R)-2-(octylcarbamoyl)piperidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 160831037
2-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 67813916
tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate
CID 102225545
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]cyclohexane-1-carboxylic acid
CID 71264419
2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 67813627
tert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate
CID 70059423
tert-butyl N-[5-[2-[2-[5-(cyclohexanecarbonylamino)pentoxy]ethoxy]ethoxy]pentyl]carbamate
CID 142616129
tert-butyl (2S)-2-[[6-(diethylamino)-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 132529318
tert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate
CID 58606947
tert-butyl N-[2-[[(2R)-2-methylpiperidine-1-carbonyl]amino]ethyl]carbamate
CID 95321341

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]piperidine-1-carboxylic acid (CID 148549312) is (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]piperidine-1-carboxylic acid is CC(C)(C)OC(=O)NCCCCCCNC(=O)[C@@H]1CCCCN1C(=O)O.
What is the InChIKey of (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]piperidine-1-carboxylic acid?
The InChIKey is BUTRRHAEGBEIAC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H33N3O5/c1-18(2,3)26-16(23)20-12-8-5-4-7-11-19-15(22)14-10-6-9-13-21(14)17(24)25/h14H,4-13H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t14-/m0/s1.
What are the key properties of (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]piperidine-1-carboxylic acid?
(2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]piperidine-1-carboxylic acid has a molecular weight of 371.48 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 148549312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).