S-pyridin-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate

C19H22N2O3S — CID 11035726

IUPACS-pyridin-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Sc1ccccn1
InChIInChI=1S/C19H22N2O3S/c1-19(2,3)24-18(23)21-15(13-14-9-5-4-6-10-14)17(22)25-16-11-7-8-12-20-16/h4-12,15H,13H2,1-3H3,(H,21,23)/t15-/m0/s1
InChIKeyXGEBLJQKCNZTKW-HNNXBMFYSA-N
MW358.46 g/mol
LogP3.84
Rot. Bonds5

About S-pyridin-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate

S-pyridin-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate (PubChem CID 11035726) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is S-pyridin-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate.

Molecular Properties

Compound NameS-pyridin-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate
PubChem CID11035726
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC NameS-pyridin-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Sc1ccccn1
InChIInChI=1S/C19H22N2O3S/c1-19(2,3)24-18(23)21-15(13-14-9-5-4-6-10-14)17(22)25-16-11-7-8-12-20-16/h4-12,15H,13H2,1-3H3,(H,21,23)/t15-/m0/s1
InChIKeyXGEBLJQKCNZTKW-HNNXBMFYSA-N
XLogP3.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
CID 110677846
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoate
CID 10063801
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657
CID 101486195
CID 101486195
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830

Frequently Asked Questions

What is the IUPAC name of S-pyridin-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate?
The IUPAC name of S-pyridin-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate (CID 11035726) is S-pyridin-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate.
What is the SMILES notation for S-pyridin-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate?
The canonical SMILES for S-pyridin-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Sc1ccccn1.
What is the InChIKey of S-pyridin-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate?
The InChIKey is XGEBLJQKCNZTKW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-19(2,3)24-18(23)21-15(13-14-9-5-4-6-10-14)17(22)25-16-11-7-8-12-20-16/h4-12,15H,13H2,1-3H3,(H,21,23)/t15-/m0/s1.
What are the key properties of S-pyridin-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate?
S-pyridin-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate has a molecular weight of 358.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyridin-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate is sourced from PubChem (CID 11035726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).