methyl (2S)-3-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate

C14H19N3O2S — CID 43776144

IUPACmethyl (2S)-3-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate
SMILESCOC(=O)[C@@H](NCc1cn[nH]c1-c1cccs1)C(C)C
InChIInChI=1S/C14H19N3O2S/c1-9(2)12(14(18)19-3)15-7-10-8-16-17-13(10)11-5-4-6-20-11/h4-6,8-9,12,15H,7H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyPGIKQHTYJTXLJD-LBPRGKRZSA-N
MW293.39 g/mol
LogP2.43
Rot. Bonds6

About methyl (2S)-3-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate

methyl (2S)-3-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate (PubChem CID 43776144) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate
PubChem CID43776144
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Namemethyl (2S)-3-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate
SMILESCOC(=O)[C@@H](NCc1cn[nH]c1-c1cccs1)C(C)C
InChIInChI=1S/C14H19N3O2S/c1-9(2)12(14(18)19-3)15-7-10-8-16-17-13(10)11-5-4-6-20-11/h4-6,8-9,12,15H,7H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyPGIKQHTYJTXLJD-LBPRGKRZSA-N
XLogP2.43
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate (CID 43776144) is methyl (2S)-3-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate is COC(=O)[C@@H](NCc1cn[nH]c1-c1cccs1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate?
The InChIKey is PGIKQHTYJTXLJD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-9(2)12(14(18)19-3)15-7-10-8-16-17-13(10)11-5-4-6-20-11/h4-6,8-9,12,15H,7H2,1-3H3,(H,16,17)/t12-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate?
methyl (2S)-3-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate has a molecular weight of 293.39 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate is sourced from PubChem (CID 43776144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).