tert-butyl N-[(2S)-3-oxo-6-(pyridine-3-carbonylamino)hexan-2-yl]carbamate

C17H25N3O4 — CID 158154704

IUPACtert-butyl N-[(2S)-3-oxo-6-(pyridine-3-carbonylamino)hexan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)CCCNC(=O)c1cccnc1
InChIInChI=1S/C17H25N3O4/c1-12(20-16(23)24-17(2,3)4)14(21)8-6-10-19-15(22)13-7-5-9-18-11-13/h5,7,9,11-12H,6,8,10H2,1-4H3,(H,19,22)(H,20,23)/t12-/m0/s1
InChIKeyUPGGLRNFDQXOTJ-LBPRGKRZSA-N
MW335.40 g/mol
LogP2.07
Rot. Bonds7

About tert-butyl N-[(2S)-3-oxo-6-(pyridine-3-carbonylamino)hexan-2-yl]carbamate

tert-butyl N-[(2S)-3-oxo-6-(pyridine-3-carbonylamino)hexan-2-yl]carbamate (PubChem CID 158154704) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-oxo-6-(pyridine-3-carbonylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-oxo-6-(pyridine-3-carbonylamino)hexan-2-yl]carbamate
PubChem CID158154704
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nametert-butyl N-[(2S)-3-oxo-6-(pyridine-3-carbonylamino)hexan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)CCCNC(=O)c1cccnc1
InChIInChI=1S/C17H25N3O4/c1-12(20-16(23)24-17(2,3)4)14(21)8-6-10-19-15(22)13-7-5-9-18-11-13/h5,7,9,11-12H,6,8,10H2,1-4H3,(H,19,22)(H,20,23)/t12-/m0/s1
InChIKeyUPGGLRNFDQXOTJ-LBPRGKRZSA-N
XLogP2.07
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate
CID 155140357
4-(pyridine-3-carbonylamino)butanoate
CID 4586549
tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate
CID 164578067
tert-butyl N-[4-methyl-1-[(4-oxo-4-pyridin-3-ylbutanoyl)amino]pentan-2-yl]carbamate
CID 110627515
N-octadecylpyridine-3-carboxamide
CID 3547337
N-[2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
CID 4235481
tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate
CID 18510355
N-(3-chloropropyl)pyridine-3-carboxamide
CID 17164667
N-[3-[(3-methylbenzoyl)amino]propyl]pyridine-3-carboxamide
CID 2985562
tert-butyl N-[(2R)-6-hydroxy-3-oxohexan-2-yl]carbamate
CID 160809924
N-pent-4-ynylpyridine-3-carboxamide
CID 103709101
N-[3-[(2-methylbenzoyl)amino]propyl]pyridine-3-carboxamide
CID 2992500

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-oxo-6-(pyridine-3-carbonylamino)hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-oxo-6-(pyridine-3-carbonylamino)hexan-2-yl]carbamate (CID 158154704) is tert-butyl N-[(2S)-3-oxo-6-(pyridine-3-carbonylamino)hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-oxo-6-(pyridine-3-carbonylamino)hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-oxo-6-(pyridine-3-carbonylamino)hexan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)CCCNC(=O)c1cccnc1.
What is the InChIKey of tert-butyl N-[(2S)-3-oxo-6-(pyridine-3-carbonylamino)hexan-2-yl]carbamate?
The InChIKey is UPGGLRNFDQXOTJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-12(20-16(23)24-17(2,3)4)14(21)8-6-10-19-15(22)13-7-5-9-18-11-13/h5,7,9,11-12H,6,8,10H2,1-4H3,(H,19,22)(H,20,23)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-oxo-6-(pyridine-3-carbonylamino)hexan-2-yl]carbamate?
tert-butyl N-[(2S)-3-oxo-6-(pyridine-3-carbonylamino)hexan-2-yl]carbamate has a molecular weight of 335.40 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-oxo-6-(pyridine-3-carbonylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 158154704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).