2-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]propanoic acid

C13H19NO4S — CID 82045233

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1cccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO4S/c1-9(11(15)16)14(8-10-6-5-7-19-10)12(17)18-13(2,3)4/h5-7,9H,8H2,1-4H3,(H,15,16)
InChIKeyKSCMAPZBEBERSD-UHFFFAOYSA-N
MW285.36 g/mol
LogP2.96
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]propanoic acid (PubChem CID 82045233) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]propanoic acid
PubChem CID82045233
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1cccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO4S/c1-9(11(15)16)14(8-10-6-5-7-19-10)12(17)18-13(2,3)4/h5-7,9H,8H2,1-4H3,(H,15,16)
InChIKeyKSCMAPZBEBERSD-UHFFFAOYSA-N
XLogP2.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid
CID 101156080
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylpropyl)amino]propanoic acid
CID 156681988
tert-butyl 2-[cyclopropyl(thiophen-2-ylmethyl)amino]propanoate
CID 64688568
2-[methyl(2-thiophen-2-ylethyl)amino]propanoic acid
CID 63773850
2-[cyclopropyl(thiophen-2-ylmethyl)amino]propanoic acid
CID 61448732
2-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 54946897
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] N,N-bis(thiophen-2-ylmethyl)carbamate
CID 67704645
1,1-dimethyl-3-propan-2-yl-3-(thiophen-2-ylmethyl)urea
CID 115591362
2-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39248066

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]propanoic acid (CID 82045233) is 2-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]propanoic acid is CC(C(=O)O)N(Cc1cccs1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]propanoic acid?
The InChIKey is KSCMAPZBEBERSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9(11(15)16)14(8-10-6-5-7-19-10)12(17)18-13(2,3)4/h5-7,9H,8H2,1-4H3,(H,15,16).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]propanoic acid has a molecular weight of 285.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 82045233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).