(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid

C12H18N2O4S — CID 23600247

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
SMILESCc1nc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cs1
InChIInChI=1S/C12H18N2O4S/c1-7-13-8(6-19-7)5-9(10(15)16)14-11(17)18-12(2,3)4/h6,9H,5H2,1-4H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeySYCRHFSQNPLEQG-VIFPVBQESA-N
MW286.35 g/mol
LogP1.97
Rot. Bonds4

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid (PubChem CID 23600247) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
PubChem CID23600247
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
SMILESCc1nc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cs1
InChIInChI=1S/C12H18N2O4S/c1-7-13-8(6-19-7)5-9(10(15)16)14-11(17)18-12(2,3)4/h6,9H,5H2,1-4H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeySYCRHFSQNPLEQG-VIFPVBQESA-N
XLogP1.97
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid (CID 23600247) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid is Cc1nc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cs1.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid?
The InChIKey is SYCRHFSQNPLEQG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-7-13-8(6-19-7)5-9(10(15)16)14-11(17)18-12(2,3)4/h6,9H,5H2,1-4H3,(H,14,17)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 23600247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).