tert-butyl N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]carbamate

C14H23N3O3S — CID 71580028

IUPACtert-butyl N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nccs1
InChIInChI=1S/C14H23N3O3S/c1-9(2)8-10(16-13(19)20-14(3,4)5)11(18)17-12-15-6-7-21-12/h6-7,9-10H,8H2,1-5H3,(H,16,19)(H,15,17,18)/t10-/m0/s1
InChIKeyCSPYWOUWAIPFNQ-JTQLQIEISA-N
MW313.42 g/mol
LogP3.02
Rot. Bonds5

About tert-butyl N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]carbamate

tert-butyl N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]carbamate (PubChem CID 71580028) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]carbamate
PubChem CID71580028
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Nametert-butyl N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nccs1
InChIInChI=1S/C14H23N3O3S/c1-9(2)8-10(16-13(19)20-14(3,4)5)11(18)17-12-15-6-7-21-12/h6-7,9-10H,8H2,1-5H3,(H,16,19)(H,15,17,18)/t10-/m0/s1
InChIKeyCSPYWOUWAIPFNQ-JTQLQIEISA-N
XLogP3.02
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]carbamate (CID 71580028) is tert-butyl N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nccs1.
What is the InChIKey of tert-butyl N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]carbamate?
The InChIKey is CSPYWOUWAIPFNQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-9(2)8-10(16-13(19)20-14(3,4)5)11(18)17-12-15-6-7-21-12/h6-7,9-10H,8H2,1-5H3,(H,16,19)(H,15,17,18)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]carbamate?
tert-butyl N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]carbamate has a molecular weight of 313.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]carbamate is sourced from PubChem (CID 71580028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).