2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethoxy)propanoic acid

C14H21NO5S — CID 71342768

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethoxy)propanoic acid
SMILESCC(C)(C)OC(=O)NC(COCCc1ccsc1)C(=O)O
InChIInChI=1S/C14H21NO5S/c1-14(2,3)20-13(18)15-11(12(16)17)8-19-6-4-10-5-7-21-9-10/h5,7,9,11H,4,6,8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyZILCSQOHFRBYPB-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.29
Rot. Bonds7

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethoxy)propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethoxy)propanoic acid (PubChem CID 71342768) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethoxy)propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethoxy)propanoic acid
PubChem CID71342768
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethoxy)propanoic acid
SMILESCC(C)(C)OC(=O)NC(COCCc1ccsc1)C(=O)O
InChIInChI=1S/C14H21NO5S/c1-14(2,3)20-13(18)15-11(12(16)17)8-19-6-4-10-5-7-21-9-10/h5,7,9,11H,4,6,8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyZILCSQOHFRBYPB-UHFFFAOYSA-N
XLogP2.29
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethoxy)propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethoxy)propanoic acid (CID 71342768) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethoxy)propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethoxy)propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethoxy)propanoic acid is CC(C)(C)OC(=O)NC(COCCc1ccsc1)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethoxy)propanoic acid?
The InChIKey is ZILCSQOHFRBYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-14(2,3)20-13(18)15-11(12(16)17)8-19-6-4-10-5-7-21-9-10/h5,7,9,11H,4,6,8H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethoxy)propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethoxy)propanoic acid has a molecular weight of 315.39 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethoxy)propanoic acid is sourced from PubChem (CID 71342768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).