(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid

C12H17NO4S — CID 167311440

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@](C)(C(=O)O)c1ccsc1
InChIInChI=1S/C12H17NO4S/c1-11(2,3)17-10(16)13-12(4,9(14)15)8-5-6-18-7-8/h5-7H,1-4H3,(H,13,16)(H,14,15)/t12-/m0/s1
InChIKeyVMUZUBOKDSBONZ-LBPRGKRZSA-N
MW271.34 g/mol
LogP2.57
Rot. Bonds3

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid (PubChem CID 167311440) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid
PubChem CID167311440
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@](C)(C(=O)O)c1ccsc1
InChIInChI=1S/C12H17NO4S/c1-11(2,3)17-10(16)13-12(4,9(14)15)8-5-6-18-7-8/h5-7H,1-4H3,(H,13,16)(H,14,15)/t12-/m0/s1
InChIKeyVMUZUBOKDSBONZ-LBPRGKRZSA-N
XLogP2.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid (CID 167311440) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid is CC(C)(C)OC(=O)N[C@](C)(C(=O)O)c1ccsc1.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid?
The InChIKey is VMUZUBOKDSBONZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-11(2,3)17-10(16)13-12(4,9(14)15)8-5-6-18-7-8/h5-7H,1-4H3,(H,13,16)(H,14,15)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid has a molecular weight of 271.34 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 167311440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).