methyl (2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamothioyl]amino]butanoate

C14H21N3O2S — CID 18655674

IUPACmethyl (2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamothioyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=S)N(C)Cc1ccccn1)C(C)C
InChIInChI=1S/C14H21N3O2S/c1-10(2)12(13(18)19-4)16-14(20)17(3)9-11-7-5-6-8-15-11/h5-8,10,12H,9H2,1-4H3,(H,16,20)/t12-/m0/s1
InChIKeyNVMUVRSYSFUJIF-LBPRGKRZSA-N
MW295.41 g/mol
LogP1.59
Rot. Bonds5

About methyl (2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamothioyl]amino]butanoate

methyl (2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamothioyl]amino]butanoate (PubChem CID 18655674) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamothioyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamothioyl]amino]butanoate
PubChem CID18655674
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Namemethyl (2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamothioyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=S)N(C)Cc1ccccn1)C(C)C
InChIInChI=1S/C14H21N3O2S/c1-10(2)12(13(18)19-4)16-14(20)17(3)9-11-7-5-6-8-15-11/h5-8,10,12H,9H2,1-4H3,(H,16,20)/t12-/m0/s1
InChIKeyNVMUVRSYSFUJIF-LBPRGKRZSA-N
XLogP1.59
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-methyl 4-(methylthio)-2-(3-(pyridin-2-ylmethyl)ureido)butanoate
CID 663881
(S)-3-Methyl-2-(3-pyridin-2-ylmethyl-ureido)-pentanoic acid methyl ester
CID 9551668
(S)-3-Methyl-2-(3-pyridin-3-ylmethyl-ureido)-pentanoic acid methyl ester
CID 16682431
4-Carbethoxymethyl-3-thiosemicarbazone 2-acetylpyridine
CID 9602078
Ethyl N-((pyridin-2-yl)methyl)glycinate
CID 13236080
Methyl 2-(pyridin-2-ylcarbamothioylamino)propanoate
CID 44320636
dimethyl 2-[[(E)-pyridin-2-ylmethylideneamino]carbamothioylamino]pentanedioate
CID 9571683
3-Methyl-2-{[(pyridin-2-yl)methyl]amino}butanoic acid dihydrochloride
CID 42935482
N-(2-pyridylmethyl)-L-alanine
CID 29892563
methyl (2S)-3-methyl-2-[[(1S)-1-pyridin-2-ylbut-3-enyl]amino]butanoate
CID 101992166
(S)-methyl 3-methyl-2-(picolinamido)butanoate
CID 73933487
ethyl 2-{[N-(2-pyridylethyl)carbamoyl]amino}acetate
CID 17182607

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamothioyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamothioyl]amino]butanoate (CID 18655674) is methyl (2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamothioyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamothioyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamothioyl]amino]butanoate is COC(=O)[C@@H](NC(=S)N(C)Cc1ccccn1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamothioyl]amino]butanoate?
The InChIKey is NVMUVRSYSFUJIF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-10(2)12(13(18)19-4)16-14(20)17(3)9-11-7-5-6-8-15-11/h5-8,10,12H,9H2,1-4H3,(H,16,20)/t12-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamothioyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamothioyl]amino]butanoate has a molecular weight of 295.41 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamothioyl]amino]butanoate is sourced from PubChem (CID 18655674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).