tert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate

C17H26N2O4 — CID 67405744

IUPACtert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
SMILESCC(C)(C)OC(=O)[C@@H](NC(=O)OCc1cccnc1)C(C)(C)C
InChIInChI=1S/C17H26N2O4/c1-16(2,3)13(14(20)23-17(4,5)6)19-15(21)22-11-12-8-7-9-18-10-12/h7-10,13H,11H2,1-6H3,(H,19,21)/t13-/m1/s1
InChIKeyJYOWRFJAWCRIHZ-CYBMUJFWSA-N
MW322.41 g/mol
LogP3.06
Rot. Bonds4

About tert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate

tert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate (PubChem CID 67405744) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
PubChem CID67405744
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nametert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
SMILESCC(C)(C)OC(=O)[C@@H](NC(=O)OCc1cccnc1)C(C)(C)C
InChIInChI=1S/C17H26N2O4/c1-16(2,3)13(14(20)23-17(4,5)6)19-15(21)22-11-12-8-7-9-18-10-12/h7-10,13H,11H2,1-6H3,(H,19,21)/t13-/m1/s1
InChIKeyJYOWRFJAWCRIHZ-CYBMUJFWSA-N
XLogP3.06
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

pyridin-3-ylmethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 21489285
(2S)-3,3,5,5-tetramethyl-2-(pyridin-3-ylmethoxycarbonylamino)hexanoic acid
CID 67405746
3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid
CID 22903368
methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
CID 22910259
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate
CID 140969676
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
tert-butyl N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 59438753
pyridin-3-ylmethyl N-butylcarbamate
CID 14002804
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
(4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 175691602

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate?
The IUPAC name of tert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate (CID 67405744) is tert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate.
What is the SMILES notation for tert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate?
The canonical SMILES for tert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate is CC(C)(C)OC(=O)[C@@H](NC(=O)OCc1cccnc1)C(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate?
The InChIKey is JYOWRFJAWCRIHZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-16(2,3)13(14(20)23-17(4,5)6)19-15(21)22-11-12-8-7-9-18-10-12/h7-10,13H,11H2,1-6H3,(H,19,21)/t13-/m1/s1.
What are the key properties of tert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate?
tert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate has a molecular weight of 322.41 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 67405744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).