methyl (2S)-3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoate

C14H21N3O3 — CID 16682431

IUPACmethyl (2S)-3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoate
SMILESCCC(C)[C@H](NC(=O)NCc1cccnc1)C(=O)OC
InChIInChI=1S/C14H21N3O3/c1-4-10(2)12(13(18)20-3)17-14(19)16-9-11-6-5-7-15-8-11/h5-8,10,12H,4,9H2,1-3H3,(H2,16,17,19)/t10?,12-/m0/s1
InChIKeyNQKPFELWFKOOHR-KFJBMODSSA-N
MW279.34 g/mol
LogP1.47
Rot. Bonds6

About methyl (2S)-3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoate

methyl (2S)-3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoate (PubChem CID 16682431) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoate
PubChem CID16682431
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namemethyl (2S)-3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoate
SMILESCCC(C)[C@H](NC(=O)NCc1cccnc1)C(=O)OC
InChIInChI=1S/C14H21N3O3/c1-4-10(2)12(13(18)20-3)17-14(19)16-9-11-6-5-7-15-8-11/h5-8,10,12H,4,9H2,1-3H3,(H2,16,17,19)/t10?,12-/m0/s1
InChIKeyNQKPFELWFKOOHR-KFJBMODSSA-N
XLogP1.47
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoate (CID 16682431) is methyl (2S)-3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoate is CCC(C)[C@H](NC(=O)NCc1cccnc1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoate?
The InChIKey is NQKPFELWFKOOHR-KFJBMODSSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-10(2)12(13(18)20-3)17-14(19)16-9-11-6-5-7-15-8-11/h5-8,10,12H,4,9H2,1-3H3,(H2,16,17,19)/t10?,12-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoate?
methyl (2S)-3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoate has a molecular weight of 279.34 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoate is sourced from PubChem (CID 16682431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).