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

C11H16N2O4S — CID 54593379

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1nccs1)C(=O)O
InChIInChI=1S/C11H16N2O4S/c1-11(2,3)17-10(16)13-7(9(14)15)6-8-12-4-5-18-8/h4-5,7H,6H2,1-3H3,(H,13,16)(H,14,15)/t7-/m1/s1
InChIKeyOCKHEPQMWWPCNK-SSDOTTSWSA-N
MW272.33 g/mol
LogP1.66
Rot. Bonds4

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

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 54593379) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID54593379
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1nccs1)C(=O)O
InChIInChI=1S/C11H16N2O4S/c1-11(2,3)17-10(16)13-7(9(14)15)6-8-12-4-5-18-8/h4-5,7H,6H2,1-3H3,(H,13,16)(H,14,15)/t7-/m1/s1
InChIKeyOCKHEPQMWWPCNK-SSDOTTSWSA-N
XLogP1.66
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid (CID 54593379) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid is CC(C)(C)OC(=O)N[C@H](Cc1nccs1)C(=O)O.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is OCKHEPQMWWPCNK-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-11(2,3)17-10(16)13-7(9(14)15)6-8-12-4-5-18-8/h4-5,7H,6H2,1-3H3,(H,13,16)(H,14,15)/t7-/m1/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 272.33 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 54593379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).