tert-butyl-[(2R)-1-oxo-1-(3-thiophen-3-ylprop-2-enylamino)propan-2-yl]carbamic acid

C15H22N2O3S — CID 54319698

IUPACtert-butyl-[(2R)-1-oxo-1-(3-thiophen-3-ylprop-2-enylamino)propan-2-yl]carbamic acid
SMILESC[C@H](C(=O)NCC=Cc1ccsc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H22N2O3S/c1-11(17(14(19)20)15(2,3)4)13(18)16-8-5-6-12-7-9-21-10-12/h5-7,9-11H,8H2,1-4H3,(H,16,18)(H,19,20)/t11-/m1/s1
InChIKeySQTFSHBXGOMKAA-LLVKDONJSA-N
MW310.42 g/mol
LogP3.04
Rot. Bonds5

About tert-butyl-[(2R)-1-oxo-1-(3-thiophen-3-ylprop-2-enylamino)propan-2-yl]carbamic acid

tert-butyl-[(2R)-1-oxo-1-(3-thiophen-3-ylprop-2-enylamino)propan-2-yl]carbamic acid (PubChem CID 54319698) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is tert-butyl-[(2R)-1-oxo-1-(3-thiophen-3-ylprop-2-enylamino)propan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R)-1-oxo-1-(3-thiophen-3-ylprop-2-enylamino)propan-2-yl]carbamic acid
PubChem CID54319698
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nametert-butyl-[(2R)-1-oxo-1-(3-thiophen-3-ylprop-2-enylamino)propan-2-yl]carbamic acid
SMILESC[C@H](C(=O)NCC=Cc1ccsc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H22N2O3S/c1-11(17(14(19)20)15(2,3)4)13(18)16-8-5-6-12-7-9-21-10-12/h5-7,9-11H,8H2,1-4H3,(H,16,18)(H,19,20)/t11-/m1/s1
InChIKeySQTFSHBXGOMKAA-LLVKDONJSA-N
XLogP3.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-1-oxo-1-(3-thiophen-3-ylprop-2-enylamino)propan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2R)-1-oxo-1-(3-thiophen-3-ylprop-2-enylamino)propan-2-yl]carbamic acid (CID 54319698) is tert-butyl-[(2R)-1-oxo-1-(3-thiophen-3-ylprop-2-enylamino)propan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R)-1-oxo-1-(3-thiophen-3-ylprop-2-enylamino)propan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R)-1-oxo-1-(3-thiophen-3-ylprop-2-enylamino)propan-2-yl]carbamic acid is C[C@H](C(=O)NCC=Cc1ccsc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R)-1-oxo-1-(3-thiophen-3-ylprop-2-enylamino)propan-2-yl]carbamic acid?
The InChIKey is SQTFSHBXGOMKAA-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11(17(14(19)20)15(2,3)4)13(18)16-8-5-6-12-7-9-21-10-12/h5-7,9-11H,8H2,1-4H3,(H,16,18)(H,19,20)/t11-/m1/s1.
What are the key properties of tert-butyl-[(2R)-1-oxo-1-(3-thiophen-3-ylprop-2-enylamino)propan-2-yl]carbamic acid?
tert-butyl-[(2R)-1-oxo-1-(3-thiophen-3-ylprop-2-enylamino)propan-2-yl]carbamic acid has a molecular weight of 310.42 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-1-oxo-1-(3-thiophen-3-ylprop-2-enylamino)propan-2-yl]carbamic acid is sourced from PubChem (CID 54319698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).