2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetic acid

C13H17NO4S — CID 3995125

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(SCC(=O)O)cc1
InChIInChI=1S/C13H17NO4S/c1-13(2,3)18-12(17)14-9-4-6-10(7-5-9)19-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyPGOGKMQWOYDFII-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.21
Rot. Bonds4

About 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetic acid

2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetic acid (PubChem CID 3995125) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetic acid
PubChem CID3995125
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(SCC(=O)O)cc1
InChIInChI=1S/C13H17NO4S/c1-13(2,3)18-12(17)14-9-4-6-10(7-5-9)19-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyPGOGKMQWOYDFII-UHFFFAOYSA-N
XLogP3.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetic acid (CID 3995125) is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetic acid is CC(C)(C)OC(=O)Nc1ccc(SCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetic acid?
The InChIKey is PGOGKMQWOYDFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-13(2,3)18-12(17)14-9-4-6-10(7-5-9)19-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetic acid?
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetic acid has a molecular weight of 283.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetic acid is sourced from PubChem (CID 3995125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).