(2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H19NO4S — CID 7020915

IUPAC(2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1csc2ccccc12)C(=O)O
InChIInChI=1S/C16H19NO4S/c1-16(2,3)21-15(20)17-12(14(18)19)8-10-9-22-13-7-5-4-6-11(10)13/h4-7,9,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKeyMURVSBJYXHTRJQ-GFCCVEGCSA-N
MW321.40 g/mol
LogP3.42
Rot. Bonds4

About (2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 7020915) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is (2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID7020915
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name(2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1csc2ccccc12)C(=O)O
InChIInChI=1S/C16H19NO4S/c1-16(2,3)21-15(20)17-12(14(18)19)8-10-9-22-13-7-5-4-6-11(10)13/h4-7,9,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKeyMURVSBJYXHTRJQ-GFCCVEGCSA-N
XLogP3.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 7020915) is (2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@H](Cc1csc2ccccc12)C(=O)O.
What is the InChIKey of (2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is MURVSBJYXHTRJQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-16(2,3)21-15(20)17-12(14(18)19)8-10-9-22-13-7-5-4-6-11(10)13/h4-7,9,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 321.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 7020915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).