(2S)-3,3,5,5-tetramethyl-2-(pyridin-3-ylmethoxycarbonylamino)hexanoic acid

C17H26N2O4 — CID 67405746

IUPAC(2S)-3,3,5,5-tetramethyl-2-(pyridin-3-ylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)(C)CC(C)(C)[C@H](NC(=O)OCc1cccnc1)C(=O)O
InChIInChI=1S/C17H26N2O4/c1-16(2,3)11-17(4,5)13(14(20)21)19-15(22)23-10-12-7-6-8-18-9-12/h6-9,13H,10-11H2,1-5H3,(H,19,22)(H,20,21)/t13-/m1/s1
InChIKeyCKFGJRFLGJSGRY-CYBMUJFWSA-N
MW322.41 g/mol
LogP3.22
Rot. Bonds6

About (2S)-3,3,5,5-tetramethyl-2-(pyridin-3-ylmethoxycarbonylamino)hexanoic acid

(2S)-3,3,5,5-tetramethyl-2-(pyridin-3-ylmethoxycarbonylamino)hexanoic acid (PubChem CID 67405746) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is (2S)-3,3,5,5-tetramethyl-2-(pyridin-3-ylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-3,3,5,5-tetramethyl-2-(pyridin-3-ylmethoxycarbonylamino)hexanoic acid
PubChem CID67405746
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name(2S)-3,3,5,5-tetramethyl-2-(pyridin-3-ylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)(C)CC(C)(C)[C@H](NC(=O)OCc1cccnc1)C(=O)O
InChIInChI=1S/C17H26N2O4/c1-16(2,3)11-17(4,5)13(14(20)21)19-15(22)23-10-12-7-6-8-18-9-12/h6-9,13H,10-11H2,1-5H3,(H,19,22)(H,20,21)/t13-/m1/s1
InChIKeyCKFGJRFLGJSGRY-CYBMUJFWSA-N
XLogP3.22
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
CID 67405744
3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid
CID 22903368
methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
CID 22910259
3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid
CID 19702969
pyridin-3-ylmethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 21489285
(2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 146337673
2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid
CID 70449179
benzyl N-(1-oxo-1-pyridin-3-ylpropan-2-yl)carbamate
CID 156757915
pyridin-3-ylmethyl N-butylcarbamate
CID 14002804
(2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 61204039
pyridin-3-ylmethyl N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15234551
pyridin-3-ylmethyl 2-ethylbutanoate
CID 78841882

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,5,5-tetramethyl-2-(pyridin-3-ylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-3,3,5,5-tetramethyl-2-(pyridin-3-ylmethoxycarbonylamino)hexanoic acid (CID 67405746) is (2S)-3,3,5,5-tetramethyl-2-(pyridin-3-ylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-3,3,5,5-tetramethyl-2-(pyridin-3-ylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-3,3,5,5-tetramethyl-2-(pyridin-3-ylmethoxycarbonylamino)hexanoic acid is CC(C)(C)CC(C)(C)[C@H](NC(=O)OCc1cccnc1)C(=O)O.
What is the InChIKey of (2S)-3,3,5,5-tetramethyl-2-(pyridin-3-ylmethoxycarbonylamino)hexanoic acid?
The InChIKey is CKFGJRFLGJSGRY-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-16(2,3)11-17(4,5)13(14(20)21)19-15(22)23-10-12-7-6-8-18-9-12/h6-9,13H,10-11H2,1-5H3,(H,19,22)(H,20,21)/t13-/m1/s1.
What are the key properties of (2S)-3,3,5,5-tetramethyl-2-(pyridin-3-ylmethoxycarbonylamino)hexanoic acid?
(2S)-3,3,5,5-tetramethyl-2-(pyridin-3-ylmethoxycarbonylamino)hexanoic acid has a molecular weight of 322.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,5,5-tetramethyl-2-(pyridin-3-ylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 67405746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).