2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid

C12H17N3O5S — CID 16751381

IUPAC2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C12H17N3O5S/c1-12(2,3)20-11(19)13-5-8(16)15-10-14-7(6-21-10)4-9(17)18/h6H,4-5H2,1-3H3,(H,13,19)(H,17,18)(H,14,15,16)
InChIKeyAWWCCNBOCUFVDD-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.23
Rot. Bonds5

About 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 16751381) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID16751381
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C12H17N3O5S/c1-12(2,3)20-11(19)13-5-8(16)15-10-14-7(6-21-10)4-9(17)18/h6H,4-5H2,1-3H3,(H,13,19)(H,17,18)(H,14,15,16)
InChIKeyAWWCCNBOCUFVDD-UHFFFAOYSA-N
XLogP1.23
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 16751381) is 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid is CC(C)(C)OC(=O)NCC(=O)Nc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is AWWCCNBOCUFVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-12(2,3)20-11(19)13-5-8(16)15-10-14-7(6-21-10)4-9(17)18/h6H,4-5H2,1-3H3,(H,13,19)(H,17,18)(H,14,15,16).
What are the key properties of 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 315.35 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 16751381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).